(6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(5S)-2-methylidene-5-(methylsulfanylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol

C29H48O2S — CID 91084169

IUPAC(6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(5S)-2-methylidene-5-(methylsulfanylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
SMILESC=C1CC[C@H](OCSC)CC1=CC=C1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(C)(C)O
InChIInChI=1S/C29H48O2S/c1-21-11-14-25(31-20-32-6)19-24(21)13-12-23-10-8-18-29(5)26(15-16-27(23)29)22(2)9-7-17-28(3,4)30/h12-13,22,25-27,30H,1,7-11,14-20H2,2-6H3/t22-,25+,26-,27?,29-/m1/s1
InChIKeySOPNOLSDJDRZAU-LZCCVUOLSA-N
MW460.77 g/mol
LogP8.08
Rot. Bonds9

About (6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(5S)-2-methylidene-5-(methylsulfanylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol

(6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(5S)-2-methylidene-5-(methylsulfanylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol (PubChem CID 91084169) has the molecular formula C29H48O2S and a molecular weight of 460.77 g/mol. Its IUPAC name is (6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(5S)-2-methylidene-5-(methylsulfanylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol.

Molecular Properties

Compound Name(6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(5S)-2-methylidene-5-(methylsulfanylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
PubChem CID91084169
Molecular FormulaC29H48O2S
Molecular Weight460.77 g/mol
Exact Mass460.34
IUPAC Name(6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(5S)-2-methylidene-5-(methylsulfanylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
SMILESC=C1CC[C@H](OCSC)CC1=CC=C1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(C)(C)O
InChIInChI=1S/C29H48O2S/c1-21-11-14-25(31-20-32-6)19-24(21)13-12-23-10-8-18-29(5)26(15-16-27(23)29)22(2)9-7-17-28(3,4)30/h12-13,22,25-27,30H,1,7-11,14-20H2,2-6H3/t22-,25+,26-,27?,29-/m1/s1
InChIKeySOPNOLSDJDRZAU-LZCCVUOLSA-N
XLogP8.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.77
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(5S)-2-methylidene-5-(methylsulfanylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol with MolForge

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Related Compounds

(6R)-6-[(1R,4E,7aR)-7a-methyl-4-[(2Z)-2-[(5S)-2-methylidene-5-(methylsulfanylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 59361093
(6R)-6-[(1R,7aR)-4-[2-[(5S)-5-(bromomethoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 90931554
[(1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] prop-2-enoate
CID 59361094
[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] hydrogen sulfate
CID 20839185
6-[(4E)-4-[(2Z)-2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 131698668
[(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] aminomethyl carbonate
CID 123688159
(1S,3Z)-3-[(2E)-2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 6474052
(2R,4Z)-4-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidenecyclohexane-1,2-diol
CID 174910674
6-[(1R,4E,7aR)-7a-methyl-4-[(2Z)-2-[(5R)-5-(methylamino)-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 162495884
(1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;[(1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate
CID 159939642
(4E)-4-[(2E)-2-(5-ethoxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene
CID 122600419
[(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 4-cyanobutanoate
CID 90843475

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(5S)-2-methylidene-5-(methylsulfanylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?
The IUPAC name of (6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(5S)-2-methylidene-5-(methylsulfanylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol (CID 91084169) is (6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(5S)-2-methylidene-5-(methylsulfanylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol.
What is the SMILES notation for (6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(5S)-2-methylidene-5-(methylsulfanylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?
The canonical SMILES for (6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(5S)-2-methylidene-5-(methylsulfanylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol is C=C1CC[C@H](OCSC)CC1=CC=C1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(C)(C)O.
What is the InChIKey of (6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(5S)-2-methylidene-5-(methylsulfanylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?
The InChIKey is SOPNOLSDJDRZAU-LZCCVUOLSA-N. The full InChI is InChI=1S/C29H48O2S/c1-21-11-14-25(31-20-32-6)19-24(21)13-12-23-10-8-18-29(5)26(15-16-27(23)29)22(2)9-7-17-28(3,4)30/h12-13,22,25-27,30H,1,7-11,14-20H2,2-6H3/t22-,25+,26-,27?,29-/m1/s1.
What are the key properties of (6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(5S)-2-methylidene-5-(methylsulfanylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?
(6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(5S)-2-methylidene-5-(methylsulfanylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol has a molecular weight of 460.77 g/mol, XLogP of 8.08, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(5S)-2-methylidene-5-(methylsulfanylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol is sourced from PubChem (CID 91084169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).