[(4E)-10-hydroxy-7-methoxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6,8,11-trihydroxy-6,9,10-trimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate

C32H54O9 — CID 59840847

About [(4E)-10-hydroxy-7-methoxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6,8,11-trihydroxy-6,9,10-trimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate

[(4E)-10-hydroxy-7-methoxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6,8,11-trihydroxy-6,9,10-trimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 59840847) has the molecular formula C32H54O9 and a molecular weight of 582.78 g/mol. Its IUPAC name is [(4E)-10-hydroxy-7-methoxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6,8,11-trihydroxy-6,9,10-trimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

• Compound Name: [(4E)-10-hydroxy-7-methoxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6,8,11-trihydroxy-6,9,10-trimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate
• PubChem CID: 59840847
• Molecular Formula: C32H54O9
• Molecular Weight: 582.78 g/mol
• Exact Mass: 582.38
• IUPAC Name: [(4E)-10-hydroxy-7-methoxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6,8,11-trihydroxy-6,9,10-trimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate
• SMILES: CCC(O)C(C)C(C)C(O)CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(OC)C(OC(C)=O)/C=C/C1C
• InChI: InChI=1S/C32H54O9/c1-10-26(35)22(4)23(5)27(36)19-31(7,38)16-11-12-20(2)30-21(3)13-14-28(40-24(6)33)32(8,39-9)17-15-25(34)18-29(37)41-30/h11-14,16,21-23,25-28,30,34-36,38H,10,15,17-19H2,1-9H3/b14-13+,16-11+,20-12+
• InChIKey: QRGWGRHPRLFQNN-KTINPCEZSA-N
• XLogP: 4.02
• TPSA: 142.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.78
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4E)-10-hydroxy-7-methoxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6,8,11-trihydroxy-6,9,10-trimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate?

The IUPAC name of [(4E)-10-hydroxy-7-methoxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6,8,11-trihydroxy-6,9,10-trimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate (CID 59840847) is [(4E)-10-hydroxy-7-methoxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6,8,11-trihydroxy-6,9,10-trimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate.

What is the SMILES notation for [(4E)-10-hydroxy-7-methoxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6,8,11-trihydroxy-6,9,10-trimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate?

The canonical SMILES for [(4E)-10-hydroxy-7-methoxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6,8,11-trihydroxy-6,9,10-trimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate is CCC(O)C(C)C(C)C(O)CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(OC)C(OC(C)=O)/C=C/C1C.

What is the InChIKey of [(4E)-10-hydroxy-7-methoxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6,8,11-trihydroxy-6,9,10-trimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate?

The InChIKey is QRGWGRHPRLFQNN-KTINPCEZSA-N. The full InChI is InChI=1S/C32H54O9/c1-10-26(35)22(4)23(5)27(36)19-31(7,38)16-11-12-20(2)30-21(3)13-14-28(40-24(6)33)32(8,39-9)17-15-25(34)18-29(37)41-30/h11-14,16,21-23,25-28,30,34-36,38H,10,15,17-19H2,1-9H3/b14-13+,16-11+,20-12+.

What are the key properties of [(4E)-10-hydroxy-7-methoxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6,8,11-trihydroxy-6,9,10-trimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate?

[(4E)-10-hydroxy-7-methoxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6,8,11-trihydroxy-6,9,10-trimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 582.78 g/mol, XLogP of 4.02, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E)-10-hydroxy-7-methoxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6,8,11-trihydroxy-6,9,10-trimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 59840847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).