6-[7a-methyl-4-[2-(3-methyl-5-pentan-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylheptan-2-ol

C33H58O — CID 91455412

IUPAC6-[7a-methyl-4-[2-(3-methyl-5-pentan-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylheptan-2-ol
SMILESCCCC(C)C1CC(=CC=C2CCCC3(C)C2CCC3C(C)CCC(C)C(C)(C)O)CC(C)C1
InChIInChI=1S/C33H58O/c1-9-11-24(3)29-21-23(2)20-27(22-29)15-16-28-12-10-19-33(8)30(17-18-31(28)33)25(4)13-14-26(5)32(6,7)34/h15-16,23-26,29-31,34H,9-14,17-22H2,1-8H3
InChIKeyDNRAJWGGURWLMH-UHFFFAOYSA-N
MW470.83 g/mol
LogP9.75
Rot. Bonds9

About 6-[7a-methyl-4-[2-(3-methyl-5-pentan-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylheptan-2-ol

6-[7a-methyl-4-[2-(3-methyl-5-pentan-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylheptan-2-ol (PubChem CID 91455412) has the molecular formula C33H58O and a molecular weight of 470.83 g/mol. Its IUPAC name is 6-[7a-methyl-4-[2-(3-methyl-5-pentan-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylheptan-2-ol.

Molecular Properties

Compound Name6-[7a-methyl-4-[2-(3-methyl-5-pentan-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylheptan-2-ol
PubChem CID91455412
Molecular FormulaC33H58O
Molecular Weight470.83 g/mol
Exact Mass470.45
IUPAC Name6-[7a-methyl-4-[2-(3-methyl-5-pentan-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylheptan-2-ol
SMILESCCCC(C)C1CC(=CC=C2CCCC3(C)C2CCC3C(C)CCC(C)C(C)(C)O)CC(C)C1
InChIInChI=1S/C33H58O/c1-9-11-24(3)29-21-23(2)20-27(22-29)15-16-28-12-10-19-33(8)30(17-18-31(28)33)25(4)13-14-26(5)32(6,7)34/h15-16,23-26,29-31,34H,9-14,17-22H2,1-8H3
InChIKeyDNRAJWGGURWLMH-UHFFFAOYSA-N
XLogP9.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.83
LogP ≤ 59.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 6-[7a-methyl-4-[2-(3-methyl-5-pentan-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylheptan-2-ol with MolForge

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Related Compounds

[(1R,3R)-5-[2-[(3aS,7aR)-7a-methyl-1-[(2S)-pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 91264027
[(1S,3R)-5-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[(2S)-pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 91866006
(4E)-1-(6,6-dimethylheptan-2-yl)-4-[2-(3,5-dimethyl-4-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
CID 21337516
(4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
CID 59099443
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10094239
trans-(1R,3R)-5-[2-[(1R,3aS,7aR)-1-[(2S)-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123776289
trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
CID 88891634
(1R,3aS,4E,7aR)-1-[(2R)-heptan-2-yl]-7a-methyl-4-[2-[(3R,5R)-3,4,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 59859775
trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
CID 59035946
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 126549796
trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 87628632
trans-(1R,3R,5Z)-5-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[(2S)-pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-3-nitrosocyclohexan-1-ol
CID 143056420

Frequently Asked Questions

What is the IUPAC name of 6-[7a-methyl-4-[2-(3-methyl-5-pentan-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylheptan-2-ol?
The IUPAC name of 6-[7a-methyl-4-[2-(3-methyl-5-pentan-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylheptan-2-ol (CID 91455412) is 6-[7a-methyl-4-[2-(3-methyl-5-pentan-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylheptan-2-ol.
What is the SMILES notation for 6-[7a-methyl-4-[2-(3-methyl-5-pentan-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylheptan-2-ol?
The canonical SMILES for 6-[7a-methyl-4-[2-(3-methyl-5-pentan-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylheptan-2-ol is CCCC(C)C1CC(=CC=C2CCCC3(C)C2CCC3C(C)CCC(C)C(C)(C)O)CC(C)C1.
What is the InChIKey of 6-[7a-methyl-4-[2-(3-methyl-5-pentan-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylheptan-2-ol?
The InChIKey is DNRAJWGGURWLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O/c1-9-11-24(3)29-21-23(2)20-27(22-29)15-16-28-12-10-19-33(8)30(17-18-31(28)33)25(4)13-14-26(5)32(6,7)34/h15-16,23-26,29-31,34H,9-14,17-22H2,1-8H3.
What are the key properties of 6-[7a-methyl-4-[2-(3-methyl-5-pentan-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylheptan-2-ol?
6-[7a-methyl-4-[2-(3-methyl-5-pentan-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylheptan-2-ol has a molecular weight of 470.83 g/mol, XLogP of 9.75, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7a-methyl-4-[2-(3-methyl-5-pentan-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylheptan-2-ol is sourced from PubChem (CID 91455412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).