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

C34H53ClO10 — CID 22186028

About [(4Z)-2-[(2E,4E)-8,11-diacetyloxy-9-chloro-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)-8,11-diacetyloxy-9-chloro-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 22186028) has the molecular formula C34H53ClO10 and a molecular weight of 657.24 g/mol. Its IUPAC name is [(4Z)-2-[(2E,4E)-8,11-diacetyloxy-9-chloro-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)-8,11-diacetyloxy-9-chloro-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: 22186028
• Molecular Formula: C34H53ClO10
• Molecular Weight: 657.24 g/mol
• Exact Mass: 656.33
• IUPAC Name: [(4Z)-2-[(2E,4E)-8,11-diacetyloxy-9-chloro-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(OC(C)=O)C(C)C(Cl)C(CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)/C=C\C1C)OC(C)=O
• InChI: InChI=1S/C34H53ClO10/c1-10-28(42-24(6)36)23(5)32(35)29(43-25(7)37)18-20(2)12-11-13-21(3)33-22(4)14-15-30(44-26(8)38)34(9,41)17-16-27(39)19-31(40)45-33/h11-15,20,22-23,27-30,32-33,39,41H,10,16-19H2,1-9H3/b12-11+,15-14-,21-13+
• InChIKey: DQHMSQFGJJPAAN-BABBNWDVSA-N
• XLogP: 5.36
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.24
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)-8,11-diacetyloxy-9-chloro-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)-8,11-diacetyloxy-9-chloro-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 22186028) is [(4Z)-2-[(2E,4E)-8,11-diacetyloxy-9-chloro-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)-8,11-diacetyloxy-9-chloro-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)-8,11-diacetyloxy-9-chloro-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(OC(C)=O)C(C)C(Cl)C(CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)/C=C\C1C)OC(C)=O.

What is the InChIKey of [(4Z)-2-[(2E,4E)-8,11-diacetyloxy-9-chloro-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 DQHMSQFGJJPAAN-BABBNWDVSA-N. The full InChI is InChI=1S/C34H53ClO10/c1-10-28(42-24(6)36)23(5)32(35)29(43-25(7)37)18-20(2)12-11-13-21(3)33-22(4)14-15-30(44-26(8)38)34(9,41)17-16-27(39)19-31(40)45-33/h11-15,20,22-23,27-30,32-33,39,41H,10,16-19H2,1-9H3/b12-11+,15-14-,21-13+.

What are the key properties of [(4Z)-2-[(2E,4E)-8,11-diacetyloxy-9-chloro-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)-8,11-diacetyloxy-9-chloro-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 657.24 g/mol, XLogP of 5.36, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4Z)-2-[(2E,4E)-8,11-diacetyloxy-9-chloro-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 22186028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).