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

C32H51ClO9 — CID 21023975

IUPAC[(4E)-2-[(2E,4E)-9-acetyloxy-8-chloro-11-hydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCC(O)C(C)C(OC(C)=O)C(Cl)CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C32H51ClO9/c1-9-27(37)22(5)31(41-24(7)35)26(33)17-19(2)11-10-12-20(3)30-21(4)13-14-28(40-23(6)34)32(8,39)16-15-25(36)18-29(38)42-30/h10-14,19,21-22,25-28,30-31,36-37,39H,9,15-18H2,1-8H3/b11-10+,14-13+,20-12+
InChIKeyFBDPGGUWWAZDQE-HKEPWWEDSA-N
MW615.20 g/mol
LogP4.79
Rot. Bonds11

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

[(4E)-2-[(2E,4E)-9-acetyloxy-8-chloro-11-hydroxy-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 21023975) has the molecular formula C32H51ClO9 and a molecular weight of 615.20 g/mol. Its IUPAC name is [(4E)-2-[(2E,4E)-9-acetyloxy-8-chloro-11-hydroxy-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[(4E)-2-[(2E,4E)-9-acetyloxy-8-chloro-11-hydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID21023975
Molecular FormulaC32H51ClO9
Molecular Weight615.20 g/mol
Exact Mass614.32
IUPAC Name[(4E)-2-[(2E,4E)-9-acetyloxy-8-chloro-11-hydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCC(O)C(C)C(OC(C)=O)C(Cl)CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C32H51ClO9/c1-9-27(37)22(5)31(41-24(7)35)26(33)17-19(2)11-10-12-20(3)30-21(4)13-14-28(40-23(6)34)32(8,39)16-15-25(36)18-29(38)42-30/h10-14,19,21-22,25-28,30-31,36-37,39H,9,15-18H2,1-8H3/b11-10+,14-13+,20-12+
InChIKeyFBDPGGUWWAZDQE-HKEPWWEDSA-N
XLogP4.79
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.20
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [(4E)-2-[(2E,4E)-9-acetyloxy-8-chloro-11-hydroxy-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 [(4E)-2-[(2E,4E)-9-acetyloxy-8-chloro-11-hydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 21023975) is [(4E)-2-[(2E,4E)-9-acetyloxy-8-chloro-11-hydroxy-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 [(4E)-2-[(2E,4E)-9-acetyloxy-8-chloro-11-hydroxy-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 [(4E)-2-[(2E,4E)-9-acetyloxy-8-chloro-11-hydroxy-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(OC(C)=O)C(Cl)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 [(4E)-2-[(2E,4E)-9-acetyloxy-8-chloro-11-hydroxy-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 FBDPGGUWWAZDQE-HKEPWWEDSA-N. The full InChI is InChI=1S/C32H51ClO9/c1-9-27(37)22(5)31(41-24(7)35)26(33)17-19(2)11-10-12-20(3)30-21(4)13-14-28(40-23(6)34)32(8,39)16-15-25(36)18-29(38)42-30/h10-14,19,21-22,25-28,30-31,36-37,39H,9,15-18H2,1-8H3/b11-10+,14-13+,20-12+.
What are the key properties of [(4E)-2-[(2E,4E)-9-acetyloxy-8-chloro-11-hydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(4E)-2-[(2E,4E)-9-acetyloxy-8-chloro-11-hydroxy-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 615.20 g/mol, XLogP of 4.79, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-2-[(2E,4E)-9-acetyloxy-8-chloro-11-hydroxy-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 21023975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).