ethyl 3-(2-hydroxy-10-methyl-2,3,4,5,6,7,8,9,10,11-decahydro-1H-cyclopenta[10]annulen-5-yl)-5-methylcyclohexane-1-carboxylate

C24H40O3 — CID 16747740

IUPACethyl 3-(2-hydroxy-10-methyl-2,3,4,5,6,7,8,9,10,11-decahydro-1H-cyclopenta[10]annulen-5-yl)-5-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(C)CC(C2CCCCC(C)CC3=C(CC(O)C3)C2)C1
InChIInChI=1S/C24H40O3/c1-4-27-24(26)22-11-17(3)10-19(13-22)18-8-6-5-7-16(2)9-20-14-23(25)15-21(20)12-18/h16-19,22-23,25H,4-15H2,1-3H3
InChIKeyYZUHSJMLSJWKHV-UHFFFAOYSA-N
MW376.58 g/mol
LogP5.66
Rot. Bonds3

About ethyl 3-(2-hydroxy-10-methyl-2,3,4,5,6,7,8,9,10,11-decahydro-1H-cyclopenta[10]annulen-5-yl)-5-methylcyclohexane-1-carboxylate

ethyl 3-(2-hydroxy-10-methyl-2,3,4,5,6,7,8,9,10,11-decahydro-1H-cyclopenta[10]annulen-5-yl)-5-methylcyclohexane-1-carboxylate (PubChem CID 16747740) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is ethyl 3-(2-hydroxy-10-methyl-2,3,4,5,6,7,8,9,10,11-decahydro-1H-cyclopenta[10]annulen-5-yl)-5-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-hydroxy-10-methyl-2,3,4,5,6,7,8,9,10,11-decahydro-1H-cyclopenta[10]annulen-5-yl)-5-methylcyclohexane-1-carboxylate
PubChem CID16747740
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Nameethyl 3-(2-hydroxy-10-methyl-2,3,4,5,6,7,8,9,10,11-decahydro-1H-cyclopenta[10]annulen-5-yl)-5-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(C)CC(C2CCCCC(C)CC3=C(CC(O)C3)C2)C1
InChIInChI=1S/C24H40O3/c1-4-27-24(26)22-11-17(3)10-19(13-22)18-8-6-5-7-16(2)9-20-14-23(25)15-21(20)12-18/h16-19,22-23,25H,4-15H2,1-3H3
InChIKeyYZUHSJMLSJWKHV-UHFFFAOYSA-N
XLogP5.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-(2-hydroxy-10-methyl-2,3,4,5,6,7,8,9,10,11-decahydro-1H-cyclopenta[10]annulen-5-yl)-5-methylcyclohexane-1-carboxylate with MolForge

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Related Compounds

Hydroxypelenolide
CID 131752028
(3S,3aS,6E,9S,10S,11aR)-9-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-2-one
CID 68344591
(3R,3aS,6E,9R,10S,11aR)-9-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-2-one
CID 101808627
(3R)-5-[(1S,2R,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 162924153
(3S,6E,9S,10S,11aR)-9-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-2-one
CID 155550031
(3R)-5-[(1R,2S,5R,8aS)-5-(acetyloxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 162882279
methyl (1R,2S,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 139206410
(1R,4aS,5R,6S)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,5,6-trimethyl-2,3,4,4a,6,7-hexahydronaphthalene-1-carboxylic acid
CID 162956324
(3R)-5-[(1R,2S,5R,8aS)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 162982933
9-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-2-one
CID 77485999
methyl 2-[(3R,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetate
CID 132575866
(1R,4aS,5R,6S)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,5,6-trimethyl-2,3,4,4a,6,7-hexahydronaphthalene-1-carboxylic acid
CID 101616654

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-hydroxy-10-methyl-2,3,4,5,6,7,8,9,10,11-decahydro-1H-cyclopenta[10]annulen-5-yl)-5-methylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-(2-hydroxy-10-methyl-2,3,4,5,6,7,8,9,10,11-decahydro-1H-cyclopenta[10]annulen-5-yl)-5-methylcyclohexane-1-carboxylate (CID 16747740) is ethyl 3-(2-hydroxy-10-methyl-2,3,4,5,6,7,8,9,10,11-decahydro-1H-cyclopenta[10]annulen-5-yl)-5-methylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-(2-hydroxy-10-methyl-2,3,4,5,6,7,8,9,10,11-decahydro-1H-cyclopenta[10]annulen-5-yl)-5-methylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-(2-hydroxy-10-methyl-2,3,4,5,6,7,8,9,10,11-decahydro-1H-cyclopenta[10]annulen-5-yl)-5-methylcyclohexane-1-carboxylate is CCOC(=O)C1CC(C)CC(C2CCCCC(C)CC3=C(CC(O)C3)C2)C1.
What is the InChIKey of ethyl 3-(2-hydroxy-10-methyl-2,3,4,5,6,7,8,9,10,11-decahydro-1H-cyclopenta[10]annulen-5-yl)-5-methylcyclohexane-1-carboxylate?
The InChIKey is YZUHSJMLSJWKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O3/c1-4-27-24(26)22-11-17(3)10-19(13-22)18-8-6-5-7-16(2)9-20-14-23(25)15-21(20)12-18/h16-19,22-23,25H,4-15H2,1-3H3.
What are the key properties of ethyl 3-(2-hydroxy-10-methyl-2,3,4,5,6,7,8,9,10,11-decahydro-1H-cyclopenta[10]annulen-5-yl)-5-methylcyclohexane-1-carboxylate?
ethyl 3-(2-hydroxy-10-methyl-2,3,4,5,6,7,8,9,10,11-decahydro-1H-cyclopenta[10]annulen-5-yl)-5-methylcyclohexane-1-carboxylate has a molecular weight of 376.58 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-hydroxy-10-methyl-2,3,4,5,6,7,8,9,10,11-decahydro-1H-cyclopenta[10]annulen-5-yl)-5-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 16747740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).