4-[6,7a-dihydroxy-1-(2-hydroxyacetyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-ethyl-4-methylcyclohex-2-en-1-one

C20H30O5 — CID 154694764

IUPAC4-[6,7a-dihydroxy-1-(2-hydroxyacetyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-ethyl-4-methylcyclohex-2-en-1-one
SMILESCCC1=CC(=O)CCC1(C)C1CC2CCC(C(=O)CO)C2(O)CC1O
InChIInChI=1S/C20H30O5/c1-3-12-8-14(22)6-7-19(12,2)16-9-13-4-5-15(18(24)11-21)20(13,25)10-17(16)23/h8,13,15-17,21,23,25H,3-7,9-11H2,1-2H3
InChIKeyZVADKGVOGJKMHM-UHFFFAOYSA-N
MW350.46 g/mol
LogP1.78
Rot. Bonds4

About 4-[6,7a-dihydroxy-1-(2-hydroxyacetyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-ethyl-4-methylcyclohex-2-en-1-one

4-[6,7a-dihydroxy-1-(2-hydroxyacetyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-ethyl-4-methylcyclohex-2-en-1-one (PubChem CID 154694764) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 4-[6,7a-dihydroxy-1-(2-hydroxyacetyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-ethyl-4-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-[6,7a-dihydroxy-1-(2-hydroxyacetyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-ethyl-4-methylcyclohex-2-en-1-one
PubChem CID154694764
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name4-[6,7a-dihydroxy-1-(2-hydroxyacetyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-ethyl-4-methylcyclohex-2-en-1-one
SMILESCCC1=CC(=O)CCC1(C)C1CC2CCC(C(=O)CO)C2(O)CC1O
InChIInChI=1S/C20H30O5/c1-3-12-8-14(22)6-7-19(12,2)16-9-13-4-5-15(18(24)11-21)20(13,25)10-17(16)23/h8,13,15-17,21,23,25H,3-7,9-11H2,1-2H3
InChIKeyZVADKGVOGJKMHM-UHFFFAOYSA-N
XLogP1.78
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[6,7a-dihydroxy-1-(2-hydroxyacetyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-ethyl-4-methylcyclohex-2-en-1-one with MolForge

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Related Compounds

(8S,9S,10R,11S,13S,14S,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154092316
(6R,8S,10R,11S,13S,14S,17S)-6,11-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 50990720
11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;propanoic acid
CID 142544668
3-ethyl-4-(1-hydroxy-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-4-methylcyclohex-2-en-1-one
CID 143782802
[2-[5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] 3-[(2-amino-3-methylbutanoyl)amino]oxy-2-methylbutanoate
CID 170739816
(8S,9S,10R,13S,14S,17S)-11-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70355241
(8S,9R,10S,13R,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162968029
(8R,9R,10R,13S,14R,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124770616
11,16-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4588595
(6S,17R)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11840033
3,4-diethyl-4-hydroxycyclohex-2-en-1-one
CID 134895720
(5R,8S,9R,10S,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 58857081

Frequently Asked Questions

What is the IUPAC name of 4-[6,7a-dihydroxy-1-(2-hydroxyacetyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-ethyl-4-methylcyclohex-2-en-1-one?
The IUPAC name of 4-[6,7a-dihydroxy-1-(2-hydroxyacetyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-ethyl-4-methylcyclohex-2-en-1-one (CID 154694764) is 4-[6,7a-dihydroxy-1-(2-hydroxyacetyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-ethyl-4-methylcyclohex-2-en-1-one.
What is the SMILES notation for 4-[6,7a-dihydroxy-1-(2-hydroxyacetyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-ethyl-4-methylcyclohex-2-en-1-one?
The canonical SMILES for 4-[6,7a-dihydroxy-1-(2-hydroxyacetyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-ethyl-4-methylcyclohex-2-en-1-one is CCC1=CC(=O)CCC1(C)C1CC2CCC(C(=O)CO)C2(O)CC1O.
What is the InChIKey of 4-[6,7a-dihydroxy-1-(2-hydroxyacetyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-ethyl-4-methylcyclohex-2-en-1-one?
The InChIKey is ZVADKGVOGJKMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-3-12-8-14(22)6-7-19(12,2)16-9-13-4-5-15(18(24)11-21)20(13,25)10-17(16)23/h8,13,15-17,21,23,25H,3-7,9-11H2,1-2H3.
What are the key properties of 4-[6,7a-dihydroxy-1-(2-hydroxyacetyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-ethyl-4-methylcyclohex-2-en-1-one?
4-[6,7a-dihydroxy-1-(2-hydroxyacetyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-ethyl-4-methylcyclohex-2-en-1-one has a molecular weight of 350.46 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,7a-dihydroxy-1-(2-hydroxyacetyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-ethyl-4-methylcyclohex-2-en-1-one is sourced from PubChem (CID 154694764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).