[(4E)-2-[(2E,4E)-6,7-dihydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-10-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C32H52O10 — CID 89325488

About [(4E)-2-[(2E,4E)-6,7-dihydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-10-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(4E)-2-[(2E,4E)-6,7-dihydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-10-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 89325488) has the molecular formula C32H52O10 and a molecular weight of 596.76 g/mol. Its IUPAC name is [(4E)-2-[(2E,4E)-6,7-dihydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-10-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

• Compound Name: [(4E)-2-[(2E,4E)-6,7-dihydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-10-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
• PubChem CID: 89325488
• Molecular Formula: C32H52O10
• Molecular Weight: 596.76 g/mol
• Exact Mass: 596.36
• IUPAC Name: [(4E)-2-[(2E,4E)-6,7-dihydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-10-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
• SMILES: CCC(OC)C(C)C1OC1C(O)C(C)(O)/C=C/C=C(\C)C1OC(=O)CC(OC)CCC(C)(O)C(OC(C)=O)/C=C/C1C
• InChI: InChI=1S/C32H52O10/c1-10-24(39-9)21(4)28-29(42-28)30(35)32(7,37)16-11-12-19(2)27-20(3)13-14-25(40-22(5)33)31(6,36)17-15-23(38-8)18-26(34)41-27/h11-14,16,20-21,23-25,27-30,35-37H,10,15,17-18H2,1-9H3/b14-13+,16-11+,19-12+
• InChIKey: WVEAAYJUQZUYID-PFRIJKAQSA-N
• XLogP: 3.41
• TPSA: 144.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.76
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4E)-2-[(2E,4E)-6,7-dihydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-10-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

The IUPAC name of [(4E)-2-[(2E,4E)-6,7-dihydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-10-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 89325488) is [(4E)-2-[(2E,4E)-6,7-dihydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-10-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

What is the SMILES notation for [(4E)-2-[(2E,4E)-6,7-dihydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-10-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

The canonical SMILES for [(4E)-2-[(2E,4E)-6,7-dihydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-10-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CCC(OC)C(C)C1OC1C(O)C(C)(O)/C=C/C=C(\C)C1OC(=O)CC(OC)CCC(C)(O)C(OC(C)=O)/C=C/C1C.

What is the InChIKey of [(4E)-2-[(2E,4E)-6,7-dihydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-10-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

The InChIKey is WVEAAYJUQZUYID-PFRIJKAQSA-N. The full InChI is InChI=1S/C32H52O10/c1-10-24(39-9)21(4)28-29(42-28)30(35)32(7,37)16-11-12-19(2)27-20(3)13-14-25(40-22(5)33)31(6,36)17-15-23(38-8)18-26(34)41-27/h11-14,16,20-21,23-25,27-30,35-37H,10,15,17-18H2,1-9H3/b14-13+,16-11+,19-12+.

What are the key properties of [(4E)-2-[(2E,4E)-6,7-dihydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-10-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

[(4E)-2-[(2E,4E)-6,7-dihydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-10-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 596.76 g/mol, XLogP of 3.41, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E)-2-[(2E,4E)-6,7-dihydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-10-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 89325488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).