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

C31H50O — CID 142089611

IUPAC(1R,5Z)-5-[(2E)-2-[(7aR)-1-[(Z,2S)-6-ethyldec-5-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
SMILESC=C1CC/C(=C/C=C2\CCC[C@@]3(C)C2CCC3[C@@H](C)CC/C=C(/CC)CCCC)C[C@H]1O
InChIInChI=1S/C31H50O/c1-6-8-12-25(7-2)13-9-11-23(3)28-19-20-29-27(14-10-21-31(28,29)5)18-17-26-16-15-24(4)30(32)22-26/h13,17-18,23,28-30,32H,4,6-12,14-16,19-22H2,1-3,5H3/b25-13-,26-17-,27-18+/t23-,28?,29?,30+,31+/m0/s1
InChIKeyWBWNHMMIOIKWHU-IEGNMBSOSA-N
MW438.74 g/mol
LogP9.10
Rot. Bonds9

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

(1R,5Z)-5-[(2E)-2-[(7aR)-1-[(Z,2S)-6-ethyldec-5-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol (PubChem CID 142089611) has the molecular formula C31H50O and a molecular weight of 438.74 g/mol. Its IUPAC name is (1R,5Z)-5-[(2E)-2-[(7aR)-1-[(Z,2S)-6-ethyldec-5-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Name(1R,5Z)-5-[(2E)-2-[(7aR)-1-[(Z,2S)-6-ethyldec-5-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
PubChem CID142089611
Molecular FormulaC31H50O
Molecular Weight438.74 g/mol
Exact Mass438.39
IUPAC Name(1R,5Z)-5-[(2E)-2-[(7aR)-1-[(Z,2S)-6-ethyldec-5-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
SMILESC=C1CC/C(=C/C=C2\CCC[C@@]3(C)C2CCC3[C@@H](C)CC/C=C(/CC)CCCC)C[C@H]1O
InChIInChI=1S/C31H50O/c1-6-8-12-25(7-2)13-9-11-23(3)28-19-20-29-27(14-10-21-31(28,29)5)18-17-26-16-15-24(4)30(32)22-26/h13,17-18,23,28-30,32H,4,6-12,14-16,19-22H2,1-3,5H3/b25-13-,26-17-,27-18+/t23-,28?,29?,30+,31+/m0/s1
InChIKeyWBWNHMMIOIKWHU-IEGNMBSOSA-N
XLogP9.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

(1R,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(2R)-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 143861520
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
(5Z)-5-[(2E)-2-[1-(5,5-difluoro-6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 145194531
(3R)-5-[(2E)-2-[(7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 89279694
(3R)-5-[(2E)-2-[(1R)-1-[(6S)-6-hydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 143831316
trans-(1R,3R)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 89289828
trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2R)-6-hydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 25025381
(E)-2-[(1R,3aS,4E)-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione;(1R,5E)-5-[(Z)-hex-2-enylidene]-2-methylidenecyclohexan-1-ol
CID 143095204
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-[2-[(7aR)-1-(6-hydroxy-6-methyloctan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 91403967
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
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

Frequently Asked Questions

What is the IUPAC name of (1R,5Z)-5-[(2E)-2-[(7aR)-1-[(Z,2S)-6-ethyldec-5-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol?
The IUPAC name of (1R,5Z)-5-[(2E)-2-[(7aR)-1-[(Z,2S)-6-ethyldec-5-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol (CID 142089611) is (1R,5Z)-5-[(2E)-2-[(7aR)-1-[(Z,2S)-6-ethyldec-5-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol.
What is the SMILES notation for (1R,5Z)-5-[(2E)-2-[(7aR)-1-[(Z,2S)-6-ethyldec-5-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol?
The canonical SMILES for (1R,5Z)-5-[(2E)-2-[(7aR)-1-[(Z,2S)-6-ethyldec-5-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol is C=C1CC/C(=C/C=C2\CCC[C@@]3(C)C2CCC3[C@@H](C)CC/C=C(/CC)CCCC)C[C@H]1O.
What is the InChIKey of (1R,5Z)-5-[(2E)-2-[(7aR)-1-[(Z,2S)-6-ethyldec-5-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol?
The InChIKey is WBWNHMMIOIKWHU-IEGNMBSOSA-N. The full InChI is InChI=1S/C31H50O/c1-6-8-12-25(7-2)13-9-11-23(3)28-19-20-29-27(14-10-21-31(28,29)5)18-17-26-16-15-24(4)30(32)22-26/h13,17-18,23,28-30,32H,4,6-12,14-16,19-22H2,1-3,5H3/b25-13-,26-17-,27-18+/t23-,28?,29?,30+,31+/m0/s1.
What are the key properties of (1R,5Z)-5-[(2E)-2-[(7aR)-1-[(Z,2S)-6-ethyldec-5-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol?
(1R,5Z)-5-[(2E)-2-[(7aR)-1-[(Z,2S)-6-ethyldec-5-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol has a molecular weight of 438.74 g/mol, XLogP of 9.10, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5Z)-5-[(2E)-2-[(7aR)-1-[(Z,2S)-6-ethyldec-5-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol is sourced from PubChem (CID 142089611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).