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

C31H43NO4 — CID 57178289

About trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S,5R)-5-hydroxy-5-[1-(5-methyl-1,3-oxazol-2-yl)cyclopropyl]pent-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)-5-[2-[(1R,3aS,7aR)-1-[(2S,5R)-5-hydroxy-5-[1-(5-methyl-1,3-oxazol-2-yl)cyclopropyl]pent-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 57178289) has the molecular formula C31H43NO4 and a molecular weight of 493.69 g/mol. Its IUPAC name is trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S,5R)-5-hydroxy-5-[1-(5-methyl-1,3-oxazol-2-yl)cyclopropyl]pent-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)-5-[2-[(1R,3aS,7aR)-1-[(2S,5R)-5-hydroxy-5-[1-(5-methyl-1,3-oxazol-2-yl)cyclopropyl]pent-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: 57178289
• Molecular Formula: C31H43NO4
• Molecular Weight: 493.69 g/mol
• Exact Mass: 493.32
• IUPAC Name: trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S,5R)-5-hydroxy-5-[1-(5-methyl-1,3-oxazol-2-yl)cyclopropyl]pent-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=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@@H](C)C=C[C@@H](O)C4(c5ncc(C)o5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C31H43NO4/c1-19(7-12-28(35)31(14-15-31)29-32-18-20(2)36-29)25-10-11-26-22(6-5-13-30(25,26)4)8-9-23-16-24(33)17-27(34)21(23)3/h7-9,12,18-19,24-28,33-35H,3,5-6,10-11,13-17H2,1-2,4H3/t19-,24+,25+,26-,27-,28+,30+/m0/s1
• InChIKey: ZSGDYNHZSLELCI-IQZNIIFASA-N
• XLogP: 5.71
• TPSA: 86.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.69
LogP ≤ 5	5.71
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)-5-[2-[(1R,3aS,7aR)-1-[(2S,5R)-5-hydroxy-5-[1-(5-methyl-1,3-oxazol-2-yl)cyclopropyl]pent-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)-5-[2-[(1R,3aS,7aR)-1-[(2S,5R)-5-hydroxy-5-[1-(5-methyl-1,3-oxazol-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 57178289) is trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S,5R)-5-hydroxy-5-[1-(5-methyl-1,3-oxazol-2-yl)cyclopropyl]pent-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)-5-[2-[(1R,3aS,7aR)-1-[(2S,5R)-5-hydroxy-5-[1-(5-methyl-1,3-oxazol-2-yl)cyclopropyl]pent-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)-5-[2-[(1R,3aS,7aR)-1-[(2S,5R)-5-hydroxy-5-[1-(5-methyl-1,3-oxazol-2-yl)cyclopropyl]pent-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=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@@H](C)C=C[C@@H](O)C4(c5ncc(C)o5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S,5R)-5-hydroxy-5-[1-(5-methyl-1,3-oxazol-2-yl)cyclopropyl]pent-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 ZSGDYNHZSLELCI-IQZNIIFASA-N. The full InChI is InChI=1S/C31H43NO4/c1-19(7-12-28(35)31(14-15-31)29-32-18-20(2)36-29)25-10-11-26-22(6-5-13-30(25,26)4)8-9-23-16-24(33)17-27(34)21(23)3/h7-9,12,18-19,24-28,33-35H,3,5-6,10-11,13-17H2,1-2,4H3/t19-,24+,25+,26-,27-,28+,30+/m0/s1.

What are the key properties of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S,5R)-5-hydroxy-5-[1-(5-methyl-1,3-oxazol-2-yl)cyclopropyl]pent-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)-5-[2-[(1R,3aS,7aR)-1-[(2S,5R)-5-hydroxy-5-[1-(5-methyl-1,3-oxazol-2-yl)cyclopropyl]pent-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 493.69 g/mol, XLogP of 5.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S,5R)-5-hydroxy-5-[1-(5-methyl-1,3-oxazol-2-yl)cyclopropyl]pent-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 57178289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).