butyl 1-[(1R,4S)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate

C32H50O5 — CID 90730737

About butyl 1-[(1R,4S)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate

butyl 1-[(1R,4S)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate (PubChem CID 90730737) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is butyl 1-[(1R,4S)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: butyl 1-[(1R,4S)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate
• PubChem CID: 90730737
• Molecular Formula: C32H50O5
• Molecular Weight: 514.75 g/mol
• Exact Mass: 514.37
• IUPAC Name: butyl 1-[(1R,4S)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate
• SMILES: CCCCOC(=O)C1([C@H](O)C=C[C@H](C)[C@H]2CC[C@H]3C(=CC=C4C[C@@H](O)C(C)[C@H](O)C4)CCC[C@]23C)CC1
• InChI: InChI=1S/C32H50O5/c1-5-6-18-37-30(36)32(16-17-32)29(35)14-9-21(2)25-12-13-26-24(8-7-15-31(25,26)4)11-10-23-19-27(33)22(3)28(34)20-23/h9-11,14,21-22,25-29,33-35H,5-8,12-13,15-20H2,1-4H3/b14-9?,23-10-,24-11?/t21-,22?,25+,26-,27+,28+,29+,31+/m0/s1
• InChIKey: LKSIOPUHWASDKC-XMCPHUFNSA-N
• XLogP: 5.88
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.75
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 1-[(1R,4S)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate?

The IUPAC name of butyl 1-[(1R,4S)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate (CID 90730737) is butyl 1-[(1R,4S)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate.

What is the SMILES notation for butyl 1-[(1R,4S)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate?

The canonical SMILES for butyl 1-[(1R,4S)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate is CCCCOC(=O)C1([C@H](O)C=C[C@H](C)[C@H]2CC[C@H]3C(=CC=C4C[C@@H](O)C(C)[C@H](O)C4)CCC[C@]23C)CC1.

What is the InChIKey of butyl 1-[(1R,4S)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate?

The InChIKey is LKSIOPUHWASDKC-XMCPHUFNSA-N. The full InChI is InChI=1S/C32H50O5/c1-5-6-18-37-30(36)32(16-17-32)29(35)14-9-21(2)25-12-13-26-24(8-7-15-31(25,26)4)11-10-23-19-27(33)22(3)28(34)20-23/h9-11,14,21-22,25-29,33-35H,5-8,12-13,15-20H2,1-4H3/b14-9?,23-10-,24-11?/t21-,22?,25+,26-,27+,28+,29+,31+/m0/s1.

What are the key properties of butyl 1-[(1R,4S)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate?

butyl 1-[(1R,4S)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate has a molecular weight of 514.75 g/mol, XLogP of 5.88, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 1-[(1R,4S)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 90730737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).