Responsive image

Common name

[(2S,3R)-2-methyltetrahydropyran-3-yl] acetate

IUPAC name

[(2S,3R)-2-methyltetrahydropyran-3-yl] acetate

SMILES

O1CCCC(C1C)OC(=O)C

Common name

[(2S,3R)-2-methyltetrahydropyran-3-yl] acetate

IUPAC name

[(2S,3R)-2-methyltetrahydropyran-3-yl] acetate

SMILES

O1CCCC(C1C)OC(=O)C

INCHI

InChI=1S/C8H14O3/c1-6-8(11-7(2)9)4-3-5-10-6/h6,8H,3-5H2,1-2H3/t6-,8+/m0/s1

FORMULA

C8H14O3

Responsive image

Common name

[(2S,3R)-2-methyltetrahydropyran-3-yl] acetate

IUPAC name

[(2S,3R)-2-methyltetrahydropyran-3-yl] acetate





Molecular weight

158.195

clogP

1.256

clogS

-0.998

Frequency

0.0003





HBond Acceptor

3

HBond Donor

0

Total Polar
Surface Area

35.53

Number of Rings

1

Rotatable Bond

2

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD01158 Troleandomycin Responsive image Anti-Bacterial Agents; Macrolides; Antibacterials for Systemic Use; Antiinfectives for Systemic Use; Macrolides, Lincosamides and Streptogramins; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; For the treatment of Pneumococcal pneumonia due to susceptible strains and group A beta-hemolytic streptococcal infections of the upper respiratory tract.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
4nzn_ligand_2_16.mol2 4nzn 0.763158 -5.76 O[C@H]1[C@@H](CCCC1)OC(=O)C 11
4nzn_ligand_2_12.mol2 4nzn 0.763158 -5.74 [C@H]1([C@H](CCCC1)O)OC(=O)C 11
4hn2_ligand_2_36.mol2 4hn2 0.763158 -5.16 O(C(=O)C)[C@H]1[C@@H](CCCC1)O 11
4hn2_ligand_2_43.mol2 4hn2 0.763158 -5.16 O(C(=O)C)[C@H]1CCCC[C@@H]1O 11
4nzn_ligand_2_20.mol2 4nzn 0.710526 -5.74 [C@H]1(CC[C@@H](CC1)O)OC(=O)C 11
4nzn_ligand_3_118.mol2 4nzn 0.710526 -5.65 [C@H]1(CC[C@@H](CC1)OC)OC(=O)C 12
4hn2_ligand_2_19.mol2 4hn2 0.710526 -5.16 O(C(=O)C)[C@H]1CC[C@H](CC1)O 11
122 , 13