trans-(1R,3S,5E)-5-[(2E)-2-[(3aS,7aR)-1-[(E)-9-hydroxy-9-methyldec-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C30H48O3 — CID 6439173

About trans-(1R,3S,5E)-5-[(2E)-2-[(3aS,7aR)-1-[(E)-9-hydroxy-9-methyldec-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S,5E)-5-[(2E)-2-[(3aS,7aR)-1-[(E)-9-hydroxy-9-methyldec-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 6439173) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is trans-(1R,3S,5E)-5-[(2E)-2-[(3aS,7aR)-1-[(E)-9-hydroxy-9-methyldec-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3S,5E)-5-[(2E)-2-[(3aS,7aR)-1-[(E)-9-hydroxy-9-methyldec-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 6439173
• Molecular Formula: C30H48O3
• Molecular Weight: 456.71 g/mol
• Exact Mass: 456.36
• IUPAC Name: trans-(1R,3S,5E)-5-[(2E)-2-[(3aS,7aR)-1-[(E)-9-hydroxy-9-methyldec-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• SMILES: C=C1/C(=C/C=C2\CCC[C@]3(C)C(C(C)/C=C/CCCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C30H48O3/c1-21(11-8-6-7-9-17-29(3,4)33)26-15-16-27-23(12-10-18-30(26,27)5)13-14-24-19-25(31)20-28(32)22(24)2/h8,11,13-14,21,25-28,31-33H,2,6-7,9-10,12,15-20H2,1,3-5H3/b11-8+,23-13+,24-14+/t21?,25-,26?,27+,28+,30-/m1/s1
• InChIKey: RZLPEKINOHYZDW-GWXRBXGESA-N
• XLogP: 6.65
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.71
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5E)-5-[(2E)-2-[(3aS,7aR)-1-[(E)-9-hydroxy-9-methyldec-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3S,5E)-5-[(2E)-2-[(3aS,7aR)-1-[(E)-9-hydroxy-9-methyldec-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 6439173) is trans-(1R,3S,5E)-5-[(2E)-2-[(3aS,7aR)-1-[(E)-9-hydroxy-9-methyldec-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

What is the SMILES notation for trans-(1R,3S,5E)-5-[(2E)-2-[(3aS,7aR)-1-[(E)-9-hydroxy-9-methyldec-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3S,5E)-5-[(2E)-2-[(3aS,7aR)-1-[(E)-9-hydroxy-9-methyldec-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C/C=C2\CCC[C@]3(C)C(C(C)/C=C/CCCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of trans-(1R,3S,5E)-5-[(2E)-2-[(3aS,7aR)-1-[(E)-9-hydroxy-9-methyldec-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The InChIKey is RZLPEKINOHYZDW-GWXRBXGESA-N. The full InChI is InChI=1S/C30H48O3/c1-21(11-8-6-7-9-17-29(3,4)33)26-15-16-27-23(12-10-18-30(26,27)5)13-14-24-19-25(31)20-28(32)22(24)2/h8,11,13-14,21,25-28,31-33H,2,6-7,9-10,12,15-20H2,1,3-5H3/b11-8+,23-13+,24-14+/t21?,25-,26?,27+,28+,30-/m1/s1.

What are the key properties of trans-(1R,3S,5E)-5-[(2E)-2-[(3aS,7aR)-1-[(E)-9-hydroxy-9-methyldec-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

trans-(1R,3S,5E)-5-[(2E)-2-[(3aS,7aR)-1-[(E)-9-hydroxy-9-methyldec-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 456.71 g/mol, XLogP of 6.65, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S,5E)-5-[(2E)-2-[(3aS,7aR)-1-[(E)-9-hydroxy-9-methyldec-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 6439173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).