(1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6-ethyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

C29H48O — CID 155271188

IUPAC(1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6-ethyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
SMILESC=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(CC)CC
InChIInChI=1S/C29H48O/c1-6-23(7-2)11-8-10-22(4)27-17-18-28-24(12-9-19-29(27,28)5)14-15-25-20-26(30)16-13-21(25)3/h14-15,22-23,26-28,30H,3,6-13,16-20H2,1-2,4-5H3/b24-14+,25-15-/t22-,26+,27-,28?,29-/m1/s1
InChIKeyFYMZFHGWECYEMD-ZCEYEDOMSA-N
MW412.70 g/mol
LogP8.40
Rot. Bonds8

About (1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6-ethyloctan-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-[(2R)-6-ethyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (PubChem CID 155271188) has the molecular formula C29H48O and a molecular weight of 412.70 g/mol. Its IUPAC name is (1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6-ethyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Name(1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6-ethyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
PubChem CID155271188
Molecular FormulaC29H48O
Molecular Weight412.70 g/mol
Exact Mass412.37
IUPAC Name(1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6-ethyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
SMILESC=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(CC)CC
InChIInChI=1S/C29H48O/c1-6-23(7-2)11-8-10-22(4)27-17-18-28-24(12-9-19-29(27,28)5)14-15-25-20-26(30)16-13-21(25)3/h14-15,22-23,26-28,30H,3,6-13,16-20H2,1-2,4-5H3/b24-14+,25-15-/t22-,26+,27-,28?,29-/m1/s1
InChIKeyFYMZFHGWECYEMD-ZCEYEDOMSA-N
XLogP8.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6-ethyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol with MolForge

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Related Compounds

(1S,3Z)-3-[(2E)-2-[(7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 88558217
(3Z)-3-[(2E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 5363362
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;hydrate
CID 140979132
calcium;(1S,3Z)-3-[2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;hydride
CID 173100505
3-[2-[(7aR)-7a-methyl-1-[7,7,7-trideuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 146156579
(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-7-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 6441773
(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-7-sulfanylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 140975623
(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
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 5283675
(1S,3Z)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 170155422
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 66577010
(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 134477299

Frequently Asked Questions

What is the IUPAC name of (1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6-ethyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
The IUPAC name of (1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6-ethyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (CID 155271188) is (1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6-ethyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.
What is the SMILES notation for (1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6-ethyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
The canonical SMILES for (1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6-ethyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(CC)CC.
What is the InChIKey of (1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6-ethyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
The InChIKey is FYMZFHGWECYEMD-ZCEYEDOMSA-N. The full InChI is InChI=1S/C29H48O/c1-6-23(7-2)11-8-10-22(4)27-17-18-28-24(12-9-19-29(27,28)5)14-15-25-20-26(30)16-13-21(25)3/h14-15,22-23,26-28,30H,3,6-13,16-20H2,1-2,4-5H3/b24-14+,25-15-/t22-,26+,27-,28?,29-/m1/s1.
What are the key properties of (1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6-ethyloctan-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-[(2R)-6-ethyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol has a molecular weight of 412.70 g/mol, XLogP of 8.40, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6-ethyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 155271188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).