[(4Z)-2-[(2E,4E)-9-chloro-8,11-dihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C30H49ClO8 — CID 22185915

About [(4Z)-2-[(2E,4E)-9-chloro-8,11-dihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(4Z)-2-[(2E,4E)-9-chloro-8,11-dihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 22185915) has the molecular formula C30H49ClO8 and a molecular weight of 573.17 g/mol. Its IUPAC name is [(4Z)-2-[(2E,4E)-9-chloro-8,11-dihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

• Compound Name: [(4Z)-2-[(2E,4E)-9-chloro-8,11-dihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
• PubChem CID: 22185915
• Molecular Formula: C30H49ClO8
• Molecular Weight: 573.17 g/mol
• Exact Mass: 572.31
• IUPAC Name: [(4Z)-2-[(2E,4E)-9-chloro-8,11-dihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
• SMILES: CCC(O)C(C)C(Cl)C(O)CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)/C=C\C1C
• InChI: InChI=1S/C30H49ClO8/c1-8-24(34)21(5)28(31)25(35)16-18(2)10-9-11-19(3)29-20(4)12-13-26(38-22(6)32)30(7,37)15-14-23(33)17-27(36)39-29/h9-13,18,20-21,23-26,28-29,33-35,37H,8,14-17H2,1-7H3/b10-9+,13-12-,19-11+
• InChIKey: FZLRQYKNZHGZPZ-OUEVBENVSA-N
• XLogP: 4.22
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.17
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(4Z)-2-[(2E,4E)-9-chloro-8,11-dihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 22185915) is [(4Z)-2-[(2E,4E)-9-chloro-8,11-dihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

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

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

What is the InChIKey of [(4Z)-2-[(2E,4E)-9-chloro-8,11-dihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

The InChIKey is FZLRQYKNZHGZPZ-OUEVBENVSA-N. The full InChI is InChI=1S/C30H49ClO8/c1-8-24(34)21(5)28(31)25(35)16-18(2)10-9-11-19(3)29-20(4)12-13-26(38-22(6)32)30(7,37)15-14-23(33)17-27(36)39-29/h9-13,18,20-21,23-26,28-29,33-35,37H,8,14-17H2,1-7H3/b10-9+,13-12-,19-11+.

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

[(4Z)-2-[(2E,4E)-9-chloro-8,11-dihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 573.17 g/mol, XLogP of 4.22, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4Z)-2-[(2E,4E)-9-chloro-8,11-dihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 22185915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).