(5E)-5-[(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]-2,3-dimethyl-4-methylidenecyclohexane-1,1-diol

C29H48O2 — CID 143507070

About (5E)-5-[(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]-2,3-dimethyl-4-methylidenecyclohexane-1,1-diol

(5E)-5-[(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]-2,3-dimethyl-4-methylidenecyclohexane-1,1-diol (PubChem CID 143507070) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is (5E)-5-[(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]-2,3-dimethyl-4-methylidenecyclohexane-1,1-diol.

Molecular Properties

• Compound Name: (5E)-5-[(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]-2,3-dimethyl-4-methylidenecyclohexane-1,1-diol
• PubChem CID: 143507070
• Molecular Formula: C29H48O2
• Molecular Weight: 428.70 g/mol
• Exact Mass: 428.37
• IUPAC Name: (5E)-5-[(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]-2,3-dimethyl-4-methylidenecyclohexane-1,1-diol
• SMILES: C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)CC(O)(O)C(C)C1C
• InChI: InChI=1S/C29H48O2/c1-19(2)10-8-11-20(3)26-15-16-27-24(12-9-17-28(26,27)7)13-14-25-18-29(30,31)23(6)21(4)22(25)5/h13-14,19-21,23,26-27,30-31H,5,8-12,15-18H2,1-4,6-7H3/b24-13+,25-14+/t20-,21?,23?,26-,27+,28-/m1/s1
• InChIKey: FMIWGZXCMJVYMW-UGGVTCOBSA-N
• XLogP: 7.43
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.70
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(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]-2,3-dimethyl-4-methylidenecyclohexane-1,1-diol?

The IUPAC name of (5E)-5-[(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]-2,3-dimethyl-4-methylidenecyclohexane-1,1-diol (CID 143507070) is (5E)-5-[(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]-2,3-dimethyl-4-methylidenecyclohexane-1,1-diol.

What is the SMILES notation for (5E)-5-[(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]-2,3-dimethyl-4-methylidenecyclohexane-1,1-diol?

The canonical SMILES for (5E)-5-[(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]-2,3-dimethyl-4-methylidenecyclohexane-1,1-diol is C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)CC(O)(O)C(C)C1C.

What is the InChIKey of (5E)-5-[(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]-2,3-dimethyl-4-methylidenecyclohexane-1,1-diol?

The InChIKey is FMIWGZXCMJVYMW-UGGVTCOBSA-N. The full InChI is InChI=1S/C29H48O2/c1-19(2)10-8-11-20(3)26-15-16-27-24(12-9-17-28(26,27)7)13-14-25-18-29(30,31)23(6)21(4)22(25)5/h13-14,19-21,23,26-27,30-31H,5,8-12,15-18H2,1-4,6-7H3/b24-13+,25-14+/t20-,21?,23?,26-,27+,28-/m1/s1.

What are the key properties of (5E)-5-[(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]-2,3-dimethyl-4-methylidenecyclohexane-1,1-diol?

(5E)-5-[(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]-2,3-dimethyl-4-methylidenecyclohexane-1,1-diol has a molecular weight of 428.70 g/mol, XLogP of 7.43, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(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]-2,3-dimethyl-4-methylidenecyclohexane-1,1-diol is sourced from PubChem (CID 143507070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).