trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-6-methyl-5-propan-2-ylhept-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 91492909

About trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-6-methyl-5-propan-2-ylhept-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)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-6-methyl-5-propan-2-ylhept-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 91492909) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-6-methyl-5-propan-2-ylhept-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)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-6-methyl-5-propan-2-ylhept-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: 91492909
• Molecular Formula: C30H48O3
• Molecular Weight: 456.71 g/mol
• Exact Mass: 456.36
• IUPAC Name: trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-6-methyl-5-propan-2-ylhept-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=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C=C[C@H](C(C)C)C(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C30H48O3/c1-19(2)25(29(5,6)33)13-10-20(3)26-14-15-27-22(9-8-16-30(26,27)7)11-12-23-17-24(31)18-28(32)21(23)4/h10-13,19-20,24-28,31-33H,4,8-9,14-18H2,1-3,5-7H3/t20-,24-,25-,26-,27+,28+,30-/m1/s1
• InChIKey: IDNHDNUWCYZGTG-PVMJHQFVSA-N
• XLogP: 6.36
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.71
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-6-methyl-5-propan-2-ylhept-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)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-6-methyl-5-propan-2-ylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 91492909) is trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-6-methyl-5-propan-2-ylhept-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)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-6-methyl-5-propan-2-ylhept-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)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-6-methyl-5-propan-2-ylhept-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=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C=C[C@H](C(C)C)C(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-6-methyl-5-propan-2-ylhept-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 IDNHDNUWCYZGTG-PVMJHQFVSA-N. The full InChI is InChI=1S/C30H48O3/c1-19(2)25(29(5,6)33)13-10-20(3)26-14-15-27-22(9-8-16-30(26,27)7)11-12-23-17-24(31)18-28(32)21(23)4/h10-13,19-20,24-28,31-33H,4,8-9,14-18H2,1-3,5-7H3/t20-,24-,25-,26-,27+,28+,30-/m1/s1.

What are the key properties of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-6-methyl-5-propan-2-ylhept-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)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-6-methyl-5-propan-2-ylhept-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 6.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-6-methyl-5-propan-2-ylhept-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 91492909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).