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

C34H53ClO10 — CID 21023967

IUPAC[(9E)-8-acetyloxy-12-[(2E,4E)-9-acetyloxy-8-chloro-11-hydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate
SMILESCCC(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/C34H53ClO10/c1-10-29(39)23(5)33(44-26(8)38)28(35)18-20(2)12-11-13-21(3)32-22(4)14-15-30(43-25(7)37)34(9,41)17-16-27(42-24(6)36)19-31(40)45-32/h11-15,20,22-23,27-30,32-33,39,41H,10,16-19H2,1-9H3/b12-11+,15-14+,21-13+
InChIKeyNJDMFXMNGMTVJA-LIAFEUHWSA-N
MW657.24 g/mol
LogP5.36
Rot. Bonds12

About [(9E)-8-acetyloxy-12-[(2E,4E)-9-acetyloxy-8-chloro-11-hydroxy-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-acetyloxy-8-chloro-11-hydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate (PubChem CID 21023967) has the molecular formula C34H53ClO10 and a molecular weight of 657.24 g/mol. Its IUPAC name is [(9E)-8-acetyloxy-12-[(2E,4E)-9-acetyloxy-8-chloro-11-hydroxy-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-acetyloxy-8-chloro-11-hydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate
PubChem CID21023967
Molecular FormulaC34H53ClO10
Molecular Weight657.24 g/mol
Exact Mass656.33
IUPAC Name[(9E)-8-acetyloxy-12-[(2E,4E)-9-acetyloxy-8-chloro-11-hydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate
SMILESCCC(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/C34H53ClO10/c1-10-29(39)23(5)33(44-26(8)38)28(35)18-20(2)12-11-13-21(3)32-22(4)14-15-30(43-25(7)37)34(9,41)17-16-27(42-24(6)36)19-31(40)45-32/h11-15,20,22-23,27-30,32-33,39,41H,10,16-19H2,1-9H3/b12-11+,15-14+,21-13+
InChIKeyNJDMFXMNGMTVJA-LIAFEUHWSA-N
XLogP5.36
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.24
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-acetyloxy-8-chloro-11-hydroxy-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-acetyloxy-8-chloro-11-hydroxy-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-acetyloxy-8-chloro-11-hydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate (CID 21023967) is [(9E)-8-acetyloxy-12-[(2E,4E)-9-acetyloxy-8-chloro-11-hydroxy-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-acetyloxy-8-chloro-11-hydroxy-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-acetyloxy-8-chloro-11-hydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate is CCC(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-acetyloxy-8-chloro-11-hydroxy-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 NJDMFXMNGMTVJA-LIAFEUHWSA-N. The full InChI is InChI=1S/C34H53ClO10/c1-10-29(39)23(5)33(44-26(8)38)28(35)18-20(2)12-11-13-21(3)32-22(4)14-15-30(43-25(7)37)34(9,41)17-16-27(42-24(6)36)19-31(40)45-32/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 [(9E)-8-acetyloxy-12-[(2E,4E)-9-acetyloxy-8-chloro-11-hydroxy-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-acetyloxy-8-chloro-11-hydroxy-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 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 [(9E)-8-acetyloxy-12-[(2E,4E)-9-acetyloxy-8-chloro-11-hydroxy-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 21023967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).