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

C36H55ClO11 — CID 21023966

IUPAC[(9E)-8-acetyloxy-12-[(2E,4E)-9,11-diacetyloxy-8-chloro-6,10-dimethyltrideca-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate
SMILESCCC(OC(C)=O)C(C)C(OC(C)=O)C(Cl)CC(C)/C=C/C=C(\C)C1OC(=O)CC(OC(C)=O)CCC(C)(O)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C36H55ClO11/c1-11-31(45-26(7)39)24(5)35(47-28(9)41)30(37)19-21(2)13-12-14-22(3)34-23(4)15-16-32(46-27(8)40)36(10,43)18-17-29(44-25(6)38)20-33(42)48-34/h12-16,21,23-24,29-32,34-35,43H,11,17-20H2,1-10H3/b13-12+,16-15+,22-14+
InChIKeyBCXKGBSEMVFROP-KHLUFOHVSA-N
MW699.28 g/mol
LogP5.93
Rot. Bonds13

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

[(9E)-8-acetyloxy-12-[(2E,4E)-9,11-diacetyloxy-8-chloro-6,10-dimethyltrideca-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate (PubChem CID 21023966) has the molecular formula C36H55ClO11 and a molecular weight of 699.28 g/mol. Its IUPAC name is [(9E)-8-acetyloxy-12-[(2E,4E)-9,11-diacetyloxy-8-chloro-6,10-dimethyltrideca-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate.

Molecular Properties

Compound Name[(9E)-8-acetyloxy-12-[(2E,4E)-9,11-diacetyloxy-8-chloro-6,10-dimethyltrideca-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate
PubChem CID21023966
Molecular FormulaC36H55ClO11
Molecular Weight699.28 g/mol
Exact Mass698.34
IUPAC Name[(9E)-8-acetyloxy-12-[(2E,4E)-9,11-diacetyloxy-8-chloro-6,10-dimethyltrideca-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate
SMILESCCC(OC(C)=O)C(C)C(OC(C)=O)C(Cl)CC(C)/C=C/C=C(\C)C1OC(=O)CC(OC(C)=O)CCC(C)(O)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C36H55ClO11/c1-11-31(45-26(7)39)24(5)35(47-28(9)41)30(37)19-21(2)13-12-14-22(3)34-23(4)15-16-32(46-27(8)40)36(10,43)18-17-29(44-25(6)38)20-33(42)48-34/h12-16,21,23-24,29-32,34-35,43H,11,17-20H2,1-10H3/b13-12+,16-15+,22-14+
InChIKeyBCXKGBSEMVFROP-KHLUFOHVSA-N
XLogP5.93
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.28
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

Analyze [(9E)-8-acetyloxy-12-[(2E,4E)-9,11-diacetyloxy-8-chloro-6,10-dimethyltrideca-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9E)-8-acetyloxy-12-[(2E,4E)-9,11-diacetyloxy-8-chloro-6,10-dimethyltrideca-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate?
The IUPAC name of [(9E)-8-acetyloxy-12-[(2E,4E)-9,11-diacetyloxy-8-chloro-6,10-dimethyltrideca-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate (CID 21023966) is [(9E)-8-acetyloxy-12-[(2E,4E)-9,11-diacetyloxy-8-chloro-6,10-dimethyltrideca-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate.
What is the SMILES notation for [(9E)-8-acetyloxy-12-[(2E,4E)-9,11-diacetyloxy-8-chloro-6,10-dimethyltrideca-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate?
The canonical SMILES for [(9E)-8-acetyloxy-12-[(2E,4E)-9,11-diacetyloxy-8-chloro-6,10-dimethyltrideca-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate is CCC(OC(C)=O)C(C)C(OC(C)=O)C(Cl)CC(C)/C=C/C=C(\C)C1OC(=O)CC(OC(C)=O)CCC(C)(O)C(OC(C)=O)/C=C/C1C.
What is the InChIKey of [(9E)-8-acetyloxy-12-[(2E,4E)-9,11-diacetyloxy-8-chloro-6,10-dimethyltrideca-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate?
The InChIKey is BCXKGBSEMVFROP-KHLUFOHVSA-N. The full InChI is InChI=1S/C36H55ClO11/c1-11-31(45-26(7)39)24(5)35(47-28(9)41)30(37)19-21(2)13-12-14-22(3)34-23(4)15-16-32(46-27(8)40)36(10,43)18-17-29(44-25(6)38)20-33(42)48-34/h12-16,21,23-24,29-32,34-35,43H,11,17-20H2,1-10H3/b13-12+,16-15+,22-14+.
What are the key properties of [(9E)-8-acetyloxy-12-[(2E,4E)-9,11-diacetyloxy-8-chloro-6,10-dimethyltrideca-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate?
[(9E)-8-acetyloxy-12-[(2E,4E)-9,11-diacetyloxy-8-chloro-6,10-dimethyltrideca-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate has a molecular weight of 699.28 g/mol, XLogP of 5.93, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(9E)-8-acetyloxy-12-[(2E,4E)-9,11-diacetyloxy-8-chloro-6,10-dimethyltrideca-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate is sourced from PubChem (CID 21023966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).