trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-[1-(5-ethyl-1,3,4-oxadiazol-2-yl)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

C31H44N2O4 — CID 87775963

About trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-[1-(5-ethyl-1,3,4-oxadiazol-2-yl)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,5S)-5-[1-(5-ethyl-1,3,4-oxadiazol-2-yl)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 87775963) has the molecular formula C31H44N2O4 and a molecular weight of 508.70 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-[1-(5-ethyl-1,3,4-oxadiazol-2-yl)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,5S)-5-[1-(5-ethyl-1,3,4-oxadiazol-2-yl)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: 87775963
• Molecular Formula: C31H44N2O4
• Molecular Weight: 508.70 g/mol
• Exact Mass: 508.33
• IUPAC Name: trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-[1-(5-ethyl-1,3,4-oxadiazol-2-yl)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(c5nnc(CC)o5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C31H44N2O4/c1-5-28-32-33-29(37-28)31(15-16-31)27(36)13-8-19(2)24-11-12-25-21(7-6-14-30(24,25)4)9-10-22-17-23(34)18-26(35)20(22)3/h8-10,13,19,23-27,34-36H,3,5-7,11-12,14-18H2,1-2,4H3/b13-8+,21-9+,22-10-/t19-,23-,24-,25+,26+,27+,30-/m1/s1
• InChIKey: MOBLNHVDISVMPP-KLBZJGMHSA-N
• XLogP: 5.36
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.70
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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,5S)-5-[1-(5-ethyl-1,3,4-oxadiazol-2-yl)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,5S)-5-[1-(5-ethyl-1,3,4-oxadiazol-2-yl)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 87775963) is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-[1-(5-ethyl-1,3,4-oxadiazol-2-yl)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,5S)-5-[1-(5-ethyl-1,3,4-oxadiazol-2-yl)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,5S)-5-[1-(5-ethyl-1,3,4-oxadiazol-2-yl)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(c5nnc(CC)o5)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,5S)-5-[1-(5-ethyl-1,3,4-oxadiazol-2-yl)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 MOBLNHVDISVMPP-KLBZJGMHSA-N. The full InChI is InChI=1S/C31H44N2O4/c1-5-28-32-33-29(37-28)31(15-16-31)27(36)13-8-19(2)24-11-12-25-21(7-6-14-30(24,25)4)9-10-22-17-23(34)18-26(35)20(22)3/h8-10,13,19,23-27,34-36H,3,5-7,11-12,14-18H2,1-2,4H3/b13-8+,21-9+,22-10-/t19-,23-,24-,25+,26+,27+,30-/m1/s1.

What are the key properties of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-[1-(5-ethyl-1,3,4-oxadiazol-2-yl)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,5S)-5-[1-(5-ethyl-1,3,4-oxadiazol-2-yl)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 508.70 g/mol, XLogP of 5.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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,5S)-5-[1-(5-ethyl-1,3,4-oxadiazol-2-yl)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 87775963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).