[4-[7a-methyl-1-oxo-4-(2-oxoethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-hydroxy-4-methylcyclohexyl] acetate

C21H32O5 — CID 123813394

IUPAC[4-[7a-methyl-1-oxo-4-(2-oxoethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-hydroxy-4-methylcyclohexyl] acetate
SMILESCC(=O)OC1CCC(C)(C2CCC3(C)C(=O)CCC3C2CC=O)C(O)C1
InChIInChI=1S/C21H32O5/c1-13(23)26-14-6-9-21(3,19(25)12-14)17-7-10-20(2)16(4-5-18(20)24)15(17)8-11-22/h11,14-17,19,25H,4-10,12H2,1-3H3
InChIKeyKABBXPAMJDZCMK-UHFFFAOYSA-N
MW364.48 g/mol
LogP3.07
Rot. Bonds4

About [4-[7a-methyl-1-oxo-4-(2-oxoethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-hydroxy-4-methylcyclohexyl] acetate

[4-[7a-methyl-1-oxo-4-(2-oxoethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-hydroxy-4-methylcyclohexyl] acetate (PubChem CID 123813394) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is [4-[7a-methyl-1-oxo-4-(2-oxoethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-hydroxy-4-methylcyclohexyl] acetate.

Molecular Properties

Compound Name[4-[7a-methyl-1-oxo-4-(2-oxoethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-hydroxy-4-methylcyclohexyl] acetate
PubChem CID123813394
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name[4-[7a-methyl-1-oxo-4-(2-oxoethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-hydroxy-4-methylcyclohexyl] acetate
SMILESCC(=O)OC1CCC(C)(C2CCC3(C)C(=O)CCC3C2CC=O)C(O)C1
InChIInChI=1S/C21H32O5/c1-13(23)26-14-6-9-21(3,19(25)12-14)17-7-10-20(2)16(4-5-18(20)24)15(17)8-11-22/h11,14-17,19,25H,4-10,12H2,1-3H3
InChIKeyKABBXPAMJDZCMK-UHFFFAOYSA-N
XLogP3.07
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [4-[7a-methyl-1-oxo-4-(2-oxoethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-hydroxy-4-methylcyclohexyl] acetate with MolForge

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Related Compounds

[(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
[(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
[(3R,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-7,17-dioxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11867817
[(8R,9R,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 91585342
[3-(hydroxymethyl)-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexyl] acetate
CID 76726098
[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-7-methylidene-17-oxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134179533
[(3S,8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11888126
bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;acetic acid
CID 160553347
[(3'S,5'R,10'S,13'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,7'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl] acetate
CID 2754161
[(3'S,5'R,8'R,9'R,10'S,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,7'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl] acetate
CID 11868886
[(3S,5S,8R,9S,10S,13S,14S,17E)-17-(2-bromoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99602062
[(3R,5S,8R,9S,10S,13S,14S,17E)-17-(2-bromoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99602059

Frequently Asked Questions

What is the IUPAC name of [4-[7a-methyl-1-oxo-4-(2-oxoethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-hydroxy-4-methylcyclohexyl] acetate?
The IUPAC name of [4-[7a-methyl-1-oxo-4-(2-oxoethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-hydroxy-4-methylcyclohexyl] acetate (CID 123813394) is [4-[7a-methyl-1-oxo-4-(2-oxoethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-hydroxy-4-methylcyclohexyl] acetate.
What is the SMILES notation for [4-[7a-methyl-1-oxo-4-(2-oxoethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-hydroxy-4-methylcyclohexyl] acetate?
The canonical SMILES for [4-[7a-methyl-1-oxo-4-(2-oxoethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-hydroxy-4-methylcyclohexyl] acetate is CC(=O)OC1CCC(C)(C2CCC3(C)C(=O)CCC3C2CC=O)C(O)C1.
What is the InChIKey of [4-[7a-methyl-1-oxo-4-(2-oxoethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-hydroxy-4-methylcyclohexyl] acetate?
The InChIKey is KABBXPAMJDZCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-13(23)26-14-6-9-21(3,19(25)12-14)17-7-10-20(2)16(4-5-18(20)24)15(17)8-11-22/h11,14-17,19,25H,4-10,12H2,1-3H3.
What are the key properties of [4-[7a-methyl-1-oxo-4-(2-oxoethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-hydroxy-4-methylcyclohexyl] acetate?
[4-[7a-methyl-1-oxo-4-(2-oxoethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-hydroxy-4-methylcyclohexyl] acetate has a molecular weight of 364.48 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7a-methyl-1-oxo-4-(2-oxoethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-hydroxy-4-methylcyclohexyl] acetate is sourced from PubChem (CID 123813394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).