[6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-7-yl] acetate

C29H46O8 — CID 72963620

About [6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-7-yl] acetate

[6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-7-yl] acetate (PubChem CID 72963620) has the molecular formula C29H46O8 and a molecular weight of 522.68 g/mol. Its IUPAC name is [6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-7-yl] acetate.

Molecular Properties

• Compound Name: [6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-7-yl] acetate
• PubChem CID: 72963620
• Molecular Formula: C29H46O8
• Molecular Weight: 522.68 g/mol
• Exact Mass: 522.32
• IUPAC Name: [6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-7-yl] acetate
• SMILES: CCC(O)C(C)C1OC1CC(C)C=CC=C(C)C1OC(=O)CC(O)CCC(OC(C)=O)C(O)C=CC1C
• InChI: InChI=1S/C29H46O8/c1-7-23(32)20(5)29-26(36-29)15-17(2)9-8-10-18(3)28-19(4)11-13-24(33)25(35-21(6)30)14-12-22(31)16-27(34)37-28/h8-11,13,17,19-20,22-26,28-29,31-33H,7,12,14-16H2,1-6H3
• InChIKey: AZZZCQLPUAARQE-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 125.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.68
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 [6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-7-yl] acetate?

The IUPAC name of [6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-7-yl] acetate (CID 72963620) is [6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-7-yl] acetate.

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

The canonical SMILES for [6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-7-yl] acetate is CCC(O)C(C)C1OC1CC(C)C=CC=C(C)C1OC(=O)CC(O)CCC(OC(C)=O)C(O)C=CC1C.

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

The InChIKey is AZZZCQLPUAARQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O8/c1-7-23(32)20(5)29-26(36-29)15-17(2)9-8-10-18(3)28-19(4)11-13-24(33)25(35-21(6)30)14-12-22(31)16-27(34)37-28/h8-11,13,17,19-20,22-26,28-29,31-33H,7,12,14-16H2,1-6H3.

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

[6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-7-yl] acetate has a molecular weight of 522.68 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-7-yl] acetate is sourced from PubChem (CID 72963620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).