[(2S,4aS,6S,8aS)-6-[(1S,2S)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate

C21H34O4 — CID 102049342

IUPAC[(2S,4aS,6S,8aS)-6-[(1S,2S)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C(=O)[C@H]([C@@H]3CCC[C@@]3(C)CCO)CC[C@H]2C1
InChIInChI=1S/C21H34O4/c1-14(23)25-16-8-10-21(3)15(13-16)6-7-17(19(21)24)18-5-4-9-20(18,2)11-12-22/h15-18,22H,4-13H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1
InChIKeyICQABZDIGCQBFI-ZKHIMWLXSA-N
MW350.50 g/mol
LogP3.89
Rot. Bonds4

About [(2S,4aS,6S,8aS)-6-[(1S,2S)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate

[(2S,4aS,6S,8aS)-6-[(1S,2S)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate (PubChem CID 102049342) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is [(2S,4aS,6S,8aS)-6-[(1S,2S)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2S,4aS,6S,8aS)-6-[(1S,2S)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate
PubChem CID102049342
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name[(2S,4aS,6S,8aS)-6-[(1S,2S)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C(=O)[C@H]([C@@H]3CCC[C@@]3(C)CCO)CC[C@H]2C1
InChIInChI=1S/C21H34O4/c1-14(23)25-16-8-10-21(3)15(13-16)6-7-17(19(21)24)18-5-4-9-20(18,2)11-12-22/h15-18,22H,4-13H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1
InChIKeyICQABZDIGCQBFI-ZKHIMWLXSA-N
XLogP3.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,4aS,6S,8aS)-6-[(1S,2S)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate with MolForge

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Related Compounds

[(3R,5S,8R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125028275
[(2S,4aS,8aS)-6-[(2R,3S,3aR,4S,5'R,6aS)-4-(cyanomethyl)-3,4,5'-trimethylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2,2'-oxane]-5-yl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate
CID 46939794
[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate;ethane-1,2-diol
CID 174554424
(17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 123443908
[10,13-dimethyl-12-oxo-17-(5-oxohexan-2-yl)-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 77482268
[(3R,5S,8S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031824
[(3R,5S,8S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124522763
[(3S,5R,8R,9R,10S,13S,14S,16R)-16-bromo-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125029823
[(3S,5R,8S,9R,10S,13S,14S,16R)-16-bromo-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125029822
(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl) acetate
CID 129162581
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
[10,13-dimethyl-17-oxo-16-(2,2,2-trifluoroethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 5126317

Frequently Asked Questions

What is the IUPAC name of [(2S,4aS,6S,8aS)-6-[(1S,2S)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate?
The IUPAC name of [(2S,4aS,6S,8aS)-6-[(1S,2S)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate (CID 102049342) is [(2S,4aS,6S,8aS)-6-[(1S,2S)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate.
What is the SMILES notation for [(2S,4aS,6S,8aS)-6-[(1S,2S)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate?
The canonical SMILES for [(2S,4aS,6S,8aS)-6-[(1S,2S)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)C(=O)[C@H]([C@@H]3CCC[C@@]3(C)CCO)CC[C@H]2C1.
What is the InChIKey of [(2S,4aS,6S,8aS)-6-[(1S,2S)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate?
The InChIKey is ICQABZDIGCQBFI-ZKHIMWLXSA-N. The full InChI is InChI=1S/C21H34O4/c1-14(23)25-16-8-10-21(3)15(13-16)6-7-17(19(21)24)18-5-4-9-20(18,2)11-12-22/h15-18,22H,4-13H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1.
What are the key properties of [(2S,4aS,6S,8aS)-6-[(1S,2S)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate?
[(2S,4aS,6S,8aS)-6-[(1S,2S)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate has a molecular weight of 350.50 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aS,6S,8aS)-6-[(1S,2S)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate is sourced from PubChem (CID 102049342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).