trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(2E)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C31H49NO4 — CID 25114546

About trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(2E)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-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-[(2Z)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(2E)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 25114546) has the molecular formula C31H49NO4 and a molecular weight of 499.74 g/mol. Its IUPAC name is trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(2E)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-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-[(2Z)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(2E)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 25114546
• Molecular Formula: C31H49NO4
• Molecular Weight: 499.74 g/mol
• Exact Mass: 499.37
• IUPAC Name: trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(2E)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• SMILES: C=CCO/N=C(/COC[C@@H](C)[C@H]1CC[C@H]2/C(=C\C=C3/C[C@@H](O)C[C@H](O)C3=C)CCC[C@]12C)C(C)(C)C
• InChI: InChI=1S/C31H49NO4/c1-8-16-36-32-29(30(4,5)6)20-35-19-21(2)26-13-14-27-23(10-9-15-31(26,27)7)11-12-24-17-25(33)18-28(34)22(24)3/h8,11-12,21,25-28,33-34H,1,3,9-10,13-20H2,2,4-7H3/b23-11-,24-12+,32-29-/t21-,25-,26-,27+,28+,31-/m1/s1
• InChIKey: XCNORGLNIZECCM-OBYSSTBLSA-N
• XLogP: 6.38
• TPSA: 71.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.74
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(2E)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-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-[(2Z)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(2E)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 25114546) is trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(2E)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-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-[(2Z)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(2E)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-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-[(2Z)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(2E)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=CCO/N=C(/COC[C@@H](C)[C@H]1CC[C@H]2/C(=C\C=C3/C[C@@H](O)C[C@H](O)C3=C)CCC[C@]12C)C(C)(C)C.

What is the InChIKey of trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(2E)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The InChIKey is XCNORGLNIZECCM-OBYSSTBLSA-N. The full InChI is InChI=1S/C31H49NO4/c1-8-16-36-32-29(30(4,5)6)20-35-19-21(2)26-13-14-27-23(10-9-15-31(26,27)7)11-12-24-17-25(33)18-28(34)22(24)3/h8,11-12,21,25-28,33-34H,1,3,9-10,13-20H2,2,4-7H3/b23-11-,24-12+,32-29-/t21-,25-,26-,27+,28+,31-/m1/s1.

What are the key properties of trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(2E)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-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-[(2Z)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(2E)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-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 499.74 g/mol, XLogP of 6.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(2E)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-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 25114546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).