[(2R,4aS,5S,6S,7R,8aS)-7-acetyloxy-4a,5-dimethyl-6-pentan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate

C21H36O4 — CID 170212442

IUPAC[(2R,4aS,5S,6S,7R,8aS)-7-acetyloxy-4a,5-dimethyl-6-pentan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate
SMILESCCCC(C)[C@@H]1[C@H](OC(C)=O)C[C@@H]2C[C@H](OC(C)=O)CC[C@]2(C)[C@H]1C
InChIInChI=1S/C21H36O4/c1-7-8-13(2)20-14(3)21(6)10-9-18(24-15(4)22)11-17(21)12-19(20)25-16(5)23/h13-14,17-20H,7-12H2,1-6H3/t13?,14-,17-,18+,19+,20-,21+/m0/s1
InChIKeyHXYUYGXNBFMXTC-WGGQFFBASA-N
MW352.52 g/mol
LogP4.75
Rot. Bonds5

About [(2R,4aS,5S,6S,7R,8aS)-7-acetyloxy-4a,5-dimethyl-6-pentan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate

[(2R,4aS,5S,6S,7R,8aS)-7-acetyloxy-4a,5-dimethyl-6-pentan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate (PubChem CID 170212442) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is [(2R,4aS,5S,6S,7R,8aS)-7-acetyloxy-4a,5-dimethyl-6-pentan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4aS,5S,6S,7R,8aS)-7-acetyloxy-4a,5-dimethyl-6-pentan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate
PubChem CID170212442
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name[(2R,4aS,5S,6S,7R,8aS)-7-acetyloxy-4a,5-dimethyl-6-pentan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate
SMILESCCCC(C)[C@@H]1[C@H](OC(C)=O)C[C@@H]2C[C@H](OC(C)=O)CC[C@]2(C)[C@H]1C
InChIInChI=1S/C21H36O4/c1-7-8-13(2)20-14(3)21(6)10-9-18(24-15(4)22)11-17(21)12-19(20)25-16(5)23/h13-14,17-20H,7-12H2,1-6H3/t13?,14-,17-,18+,19+,20-,21+/m0/s1
InChIKeyHXYUYGXNBFMXTC-WGGQFFBASA-N
XLogP4.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2R,4aS,5S,6S,7R,8aS)-7-acetyloxy-4a,5-dimethyl-6-pentan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 21140625
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 162901995
methyl (4S)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 7173505
(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl) acetate
CID 129162581
[2-methyl-6-[(5R,7R,8R,9S,14S,17R)-3,7,16-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] acetate
CID 146001393
(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 95371723
[(3R,5R,7R,10S,13S)-17-acetyl-7-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90121417
[(3S,5S,8R,10S,13R,17R)-7-acetyloxy-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 126582688
[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] acetate
CID 101008790
methyl (4R)-4-[(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124897018
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,12S,13R,14R,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 9499563
methyl (4S)-4-[(3S,5R,7R,8R,9S,10S,12R,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 99572931

Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,5S,6S,7R,8aS)-7-acetyloxy-4a,5-dimethyl-6-pentan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate?
The IUPAC name of [(2R,4aS,5S,6S,7R,8aS)-7-acetyloxy-4a,5-dimethyl-6-pentan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate (CID 170212442) is [(2R,4aS,5S,6S,7R,8aS)-7-acetyloxy-4a,5-dimethyl-6-pentan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(2R,4aS,5S,6S,7R,8aS)-7-acetyloxy-4a,5-dimethyl-6-pentan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate?
The canonical SMILES for [(2R,4aS,5S,6S,7R,8aS)-7-acetyloxy-4a,5-dimethyl-6-pentan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate is CCCC(C)[C@@H]1[C@H](OC(C)=O)C[C@@H]2C[C@H](OC(C)=O)CC[C@]2(C)[C@H]1C.
What is the InChIKey of [(2R,4aS,5S,6S,7R,8aS)-7-acetyloxy-4a,5-dimethyl-6-pentan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate?
The InChIKey is HXYUYGXNBFMXTC-WGGQFFBASA-N. The full InChI is InChI=1S/C21H36O4/c1-7-8-13(2)20-14(3)21(6)10-9-18(24-15(4)22)11-17(21)12-19(20)25-16(5)23/h13-14,17-20H,7-12H2,1-6H3/t13?,14-,17-,18+,19+,20-,21+/m0/s1.
What are the key properties of [(2R,4aS,5S,6S,7R,8aS)-7-acetyloxy-4a,5-dimethyl-6-pentan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate?
[(2R,4aS,5S,6S,7R,8aS)-7-acetyloxy-4a,5-dimethyl-6-pentan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate has a molecular weight of 352.52 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,5S,6S,7R,8aS)-7-acetyloxy-4a,5-dimethyl-6-pentan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate is sourced from PubChem (CID 170212442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).