[(E)-1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] 2,2-dimethylpropanoate

C38H55NO5 — CID 10232529

About [(E)-1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] 2,2-dimethylpropanoate

[(E)-1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] 2,2-dimethylpropanoate (PubChem CID 10232529) has the molecular formula C38H55NO5 and a molecular weight of 605.86 g/mol. Its IUPAC name is [(E)-1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(E)-1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] 2,2-dimethylpropanoate
• PubChem CID: 10232529
• Molecular Formula: C38H55NO5
• Molecular Weight: 605.86 g/mol
• Exact Mass: 605.41
• IUPAC Name: [(E)-1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] 2,2-dimethylpropanoate
• SMILES: C=C1/C(=C\C=C2/CCCC3(C)C(C/C=C/C(OC(=O)C(C)(C)C)C4(c5ncc(CCCC)o5)CC4)CCC23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C38H55NO5/c1-7-8-13-30-24-39-34(43-30)38(20-21-38)33(44-35(42)36(3,4)5)14-9-12-28-17-18-31-26(11-10-19-37(28,31)6)15-16-27-22-29(40)23-32(41)25(27)2/h9,14-16,24,28-29,31-33,40-41H,2,7-8,10-13,17-23H2,1,3-6H3/b14-9+,26-15+,27-16-/t28?,29-,31?,32+,33?,37?/m1/s1
• InChIKey: AFLKZHMZARRYKL-FKEONEMBSA-N
• XLogP: 8.09
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.86
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	2
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 [(E)-1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] 2,2-dimethylpropanoate?

The IUPAC name of [(E)-1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] 2,2-dimethylpropanoate (CID 10232529) is [(E)-1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(E)-1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] 2,2-dimethylpropanoate?

The canonical SMILES for [(E)-1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] 2,2-dimethylpropanoate is C=C1/C(=C\C=C2/CCCC3(C)C(C/C=C/C(OC(=O)C(C)(C)C)C4(c5ncc(CCCC)o5)CC4)CCC23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of [(E)-1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] 2,2-dimethylpropanoate?

The InChIKey is AFLKZHMZARRYKL-FKEONEMBSA-N. The full InChI is InChI=1S/C38H55NO5/c1-7-8-13-30-24-39-34(43-30)38(20-21-38)33(44-35(42)36(3,4)5)14-9-12-28-17-18-31-26(11-10-19-37(28,31)6)15-16-27-22-29(40)23-32(41)25(27)2/h9,14-16,24,28-29,31-33,40-41H,2,7-8,10-13,17-23H2,1,3-6H3/b14-9+,26-15+,27-16-/t28?,29-,31?,32+,33?,37?/m1/s1.

What are the key properties of [(E)-1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] 2,2-dimethylpropanoate?

[(E)-1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] 2,2-dimethylpropanoate has a molecular weight of 605.86 g/mol, XLogP of 8.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10232529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).