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

C35H48O3 — CID 87775283

About trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-[1-(3-ethylphenyl)cyclopropyl]-5-hydroxypent-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,2R,5R)-5-[1-(3-ethylphenyl)cyclopropyl]-5-hydroxypent-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 87775283) has the molecular formula C35H48O3 and a molecular weight of 516.77 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-[1-(3-ethylphenyl)cyclopropyl]-5-hydroxypent-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,2R,5R)-5-[1-(3-ethylphenyl)cyclopropyl]-5-hydroxypent-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: 87775283
• Molecular Formula: C35H48O3
• Molecular Weight: 516.77 g/mol
• Exact Mass: 516.36
• IUPAC Name: trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-[1-(3-ethylphenyl)cyclopropyl]-5-hydroxypent-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@H](C)/C=C/[C@@H](O)C4(c5cccc(CC)c5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C35H48O3/c1-5-25-8-6-10-28(20-25)35(18-19-35)33(38)16-11-23(2)30-14-15-31-26(9-7-17-34(30,31)4)12-13-27-21-29(36)22-32(37)24(27)3/h6,8,10-13,16,20,23,29-33,36-38H,3,5,7,9,14-15,17-19,21-22H2,1-2,4H3/b16-11+,26-12+,27-13-/t23-,29-,30-,31+,32+,33-,34-/m1/s1
• InChIKey: CSUCJYONQFNQBI-JVOSGOQJSA-N
• XLogP: 6.97
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.77
LogP ≤ 5	6.97
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,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-[1-(3-ethylphenyl)cyclopropyl]-5-hydroxypent-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,2R,5R)-5-[1-(3-ethylphenyl)cyclopropyl]-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 87775283) is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-[1-(3-ethylphenyl)cyclopropyl]-5-hydroxypent-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,2R,5R)-5-[1-(3-ethylphenyl)cyclopropyl]-5-hydroxypent-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,2R,5R)-5-[1-(3-ethylphenyl)cyclopropyl]-5-hydroxypent-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@H](C)/C=C/[C@@H](O)C4(c5cccc(CC)c5)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,2R,5R)-5-[1-(3-ethylphenyl)cyclopropyl]-5-hydroxypent-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 CSUCJYONQFNQBI-JVOSGOQJSA-N. The full InChI is InChI=1S/C35H48O3/c1-5-25-8-6-10-28(20-25)35(18-19-35)33(38)16-11-23(2)30-14-15-31-26(9-7-17-34(30,31)4)12-13-27-21-29(36)22-32(37)24(27)3/h6,8,10-13,16,20,23,29-33,36-38H,3,5,7,9,14-15,17-19,21-22H2,1-2,4H3/b16-11+,26-12+,27-13-/t23-,29-,30-,31+,32+,33-,34-/m1/s1.

What are the key properties of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-[1-(3-ethylphenyl)cyclopropyl]-5-hydroxypent-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,2R,5R)-5-[1-(3-ethylphenyl)cyclopropyl]-5-hydroxypent-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 516.77 g/mol, XLogP of 6.97, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-[1-(3-ethylphenyl)cyclopropyl]-5-hydroxypent-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 87775283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).