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

C35H51NO4 — CID 87775213

About trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,5R)-5-[1-(4-butyl-1,3-oxazol-2-yl)cyclopropyl]-5-hydroxy-2-methylpent-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,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,5R)-5-[1-(4-butyl-1,3-oxazol-2-yl)cyclopropyl]-5-hydroxy-2-methylpent-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 87775213) has the molecular formula C35H51NO4 and a molecular weight of 549.80 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,5R)-5-[1-(4-butyl-1,3-oxazol-2-yl)cyclopropyl]-5-hydroxy-2-methylpent-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,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,5R)-5-[1-(4-butyl-1,3-oxazol-2-yl)cyclopropyl]-5-hydroxy-2-methylpent-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: 87775213
• Molecular Formula: C35H51NO4
• Molecular Weight: 549.80 g/mol
• Exact Mass: 549.38
• IUPAC Name: trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,5R)-5-[1-(4-butyl-1,3-oxazol-2-yl)cyclopropyl]-5-hydroxy-2-methylpent-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@@H](C(C)(C)/C=C/[C@@H](O)C4(c5nc(CCCC)co5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C35H51NO4/c1-6-7-10-26-22-40-32(36-26)35(18-19-35)31(39)15-17-33(3,4)30-14-13-28-24(9-8-16-34(28,30)5)11-12-25-20-27(37)21-29(38)23(25)2/h11-12,15,17,22,27-31,37-39H,2,6-10,13-14,16,18-21H2,1,3-5H3/b17-15+,24-11+,25-12-/t27-,28+,29+,30-,31-,34+/m1/s1
• InChIKey: XJMKNVSAILMVQM-XPUXUTNHSA-N
• XLogP: 7.13
• TPSA: 86.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.80
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,5R)-5-[1-(4-butyl-1,3-oxazol-2-yl)cyclopropyl]-5-hydroxy-2-methylpent-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,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,5R)-5-[1-(4-butyl-1,3-oxazol-2-yl)cyclopropyl]-5-hydroxy-2-methylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 87775213) is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,5R)-5-[1-(4-butyl-1,3-oxazol-2-yl)cyclopropyl]-5-hydroxy-2-methylpent-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,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,5R)-5-[1-(4-butyl-1,3-oxazol-2-yl)cyclopropyl]-5-hydroxy-2-methylpent-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,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,5R)-5-[1-(4-butyl-1,3-oxazol-2-yl)cyclopropyl]-5-hydroxy-2-methylpent-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@@H](C(C)(C)/C=C/[C@@H](O)C4(c5nc(CCCC)co5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,5R)-5-[1-(4-butyl-1,3-oxazol-2-yl)cyclopropyl]-5-hydroxy-2-methylpent-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 XJMKNVSAILMVQM-XPUXUTNHSA-N. The full InChI is InChI=1S/C35H51NO4/c1-6-7-10-26-22-40-32(36-26)35(18-19-35)31(39)15-17-33(3,4)30-14-13-28-24(9-8-16-34(28,30)5)11-12-25-20-27(37)21-29(38)23(25)2/h11-12,15,17,22,27-31,37-39H,2,6-10,13-14,16,18-21H2,1,3-5H3/b17-15+,24-11+,25-12-/t27-,28+,29+,30-,31-,34+/m1/s1.

What are the key properties of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,5R)-5-[1-(4-butyl-1,3-oxazol-2-yl)cyclopropyl]-5-hydroxy-2-methylpent-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,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,5R)-5-[1-(4-butyl-1,3-oxazol-2-yl)cyclopropyl]-5-hydroxy-2-methylpent-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 549.80 g/mol, XLogP of 7.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,5R)-5-[1-(4-butyl-1,3-oxazol-2-yl)cyclopropyl]-5-hydroxy-2-methylpent-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 87775213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).