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

C28H44O2 — CID 71553464

IUPAC(1R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexan-1-ol
SMILESC=C1CC(=C)[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@@H](C)CCCC(C)(C)O)CC[C@@H]12
InChIInChI=1S/C28H44O2/c1-19(9-7-15-27(4,5)30)24-13-14-25-22(10-8-16-28(24,25)6)11-12-23-18-26(29)21(3)17-20(23)2/h11-12,19,24-26,29-30H,2-3,7-10,13-18H2,1,4-6H3/b22-11+,23-12-/t19-,24+,25-,26+,28+/m0/s1
InChIKeyAZNYOYSCSXVRJD-HMEXIFNWSA-N
MW412.66 g/mol
LogP6.90
Rot. Bonds6

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

(1R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexan-1-ol (PubChem CID 71553464) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is (1R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexan-1-ol.

Molecular Properties

Compound Name(1R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexan-1-ol
PubChem CID71553464
Molecular FormulaC28H44O2
Molecular Weight412.66 g/mol
Exact Mass412.33
IUPAC Name(1R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexan-1-ol
SMILESC=C1CC(=C)[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@@H](C)CCCC(C)(C)O)CC[C@@H]12
InChIInChI=1S/C28H44O2/c1-19(9-7-15-27(4,5)30)24-13-14-25-22(10-8-16-28(24,25)6)11-12-23-18-26(29)21(3)17-20(23)2/h11-12,19,24-26,29-30H,2-3,7-10,13-18H2,1,4-6H3/b22-11+,23-12-/t19-,24+,25-,26+,28+/m0/s1
InChIKeyAZNYOYSCSXVRJD-HMEXIFNWSA-N
XLogP6.90
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexan-1-ol?
The IUPAC name of (1R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexan-1-ol (CID 71553464) is (1R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexan-1-ol.
What is the SMILES notation for (1R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexan-1-ol?
The canonical SMILES for (1R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexan-1-ol is C=C1CC(=C)[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@@H](C)CCCC(C)(C)O)CC[C@@H]12.
What is the InChIKey of (1R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexan-1-ol?
The InChIKey is AZNYOYSCSXVRJD-HMEXIFNWSA-N. The full InChI is InChI=1S/C28H44O2/c1-19(9-7-15-27(4,5)30)24-13-14-25-22(10-8-16-28(24,25)6)11-12-23-18-26(29)21(3)17-20(23)2/h11-12,19,24-26,29-30H,2-3,7-10,13-18H2,1,4-6H3/b22-11+,23-12-/t19-,24+,25-,26+,28+/m0/s1.
What are the key properties of (1R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexan-1-ol?
(1R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexan-1-ol has a molecular weight of 412.66 g/mol, XLogP of 6.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexan-1-ol is sourced from PubChem (CID 71553464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).