trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2S,6Z)-6-methoxyimino-7,7-dimethyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C30H45NO3 — CID 11962658

About trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2S,6Z)-6-methoxyimino-7,7-dimethyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2S,6Z)-6-methoxyimino-7,7-dimethyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 11962658) has the molecular formula C30H45NO3 and a molecular weight of 467.69 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2S,6Z)-6-methoxyimino-7,7-dimethyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2S,6Z)-6-methoxyimino-7,7-dimethyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 11962658
• Molecular Formula: C30H45NO3
• Molecular Weight: 467.69 g/mol
• Exact Mass: 467.34
• IUPAC Name: trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2S,6Z)-6-methoxyimino-7,7-dimethyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@@H](C)C/C=C/C(=N/OC)C(C)(C)C)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C30H45NO3/c1-20(10-8-12-28(31-34-7)29(3,4)5)25-15-16-26-22(11-9-17-30(25,26)6)13-14-23-18-24(32)19-27(33)21(23)2/h8,12-15,20,24,26-27,32-33H,2,9-11,16-19H2,1,3-7H3/b12-8+,22-13+,23-14-,31-28-/t20-,24+,26-,27-,30+/m0/s1
• InChIKey: BGXIVNLDIVALIX-OSBOOHHYSA-N
• XLogP: 6.68
• TPSA: 62.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.69
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2S,6Z)-6-methoxyimino-7,7-dimethyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2S,6Z)-6-methoxyimino-7,7-dimethyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 11962658) is trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2S,6Z)-6-methoxyimino-7,7-dimethyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

What is the SMILES notation for trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2S,6Z)-6-methoxyimino-7,7-dimethyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2S,6Z)-6-methoxyimino-7,7-dimethyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@@H](C)C/C=C/C(=N/OC)C(C)(C)C)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2S,6Z)-6-methoxyimino-7,7-dimethyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The InChIKey is BGXIVNLDIVALIX-OSBOOHHYSA-N. The full InChI is InChI=1S/C30H45NO3/c1-20(10-8-12-28(31-34-7)29(3,4)5)25-15-16-26-22(11-9-17-30(25,26)6)13-14-23-18-24(32)19-27(33)21(23)2/h8,12-15,20,24,26-27,32-33H,2,9-11,16-19H2,1,3-7H3/b12-8+,22-13+,23-14-,31-28-/t20-,24+,26-,27-,30+/m0/s1.

What are the key properties of trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2S,6Z)-6-methoxyimino-7,7-dimethyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2S,6Z)-6-methoxyimino-7,7-dimethyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 467.69 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2S,6Z)-6-methoxyimino-7,7-dimethyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 11962658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).