[(1S,2S,3R,7R,9E,11E,13R,14R,16R)-13-acetyloxy-18-hydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate

C24H36O9 — CID 134922789

IUPAC[(1S,2S,3R,7R,9E,11E,13R,14R,16R)-13-acetyloxy-18-hydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate
SMILESCO[C@@H]1[C@H]2OC(O)C[C@H]2C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
InChIInChI=1S/C24H36O9/c1-14-11-18-12-21(27)33-23(18)24(29-5)20(32-17(4)26)13-22(28)30-15(2)9-7-6-8-10-19(14)31-16(3)25/h6-8,10,14-15,18-21,23-24,27H,9,11-13H2,1-5H3/b7-6+,10-8+/t14-,15-,18-,19+,20-,21?,23+,24+/m1/s1
InChIKeyWFCIHMBISHQVJZ-BWPCCCKPSA-N
MW468.54 g/mol
LogP2.45
Rot. Bonds3

About [(1S,2S,3R,7R,9E,11E,13R,14R,16R)-13-acetyloxy-18-hydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate

[(1S,2S,3R,7R,9E,11E,13R,14R,16R)-13-acetyloxy-18-hydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate (PubChem CID 134922789) has the molecular formula C24H36O9 and a molecular weight of 468.54 g/mol. Its IUPAC name is [(1S,2S,3R,7R,9E,11E,13R,14R,16R)-13-acetyloxy-18-hydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R,7R,9E,11E,13R,14R,16R)-13-acetyloxy-18-hydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate
PubChem CID134922789
Molecular FormulaC24H36O9
Molecular Weight468.54 g/mol
Exact Mass468.24
IUPAC Name[(1S,2S,3R,7R,9E,11E,13R,14R,16R)-13-acetyloxy-18-hydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate
SMILESCO[C@@H]1[C@H]2OC(O)C[C@H]2C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
InChIInChI=1S/C24H36O9/c1-14-11-18-12-21(27)33-23(18)24(29-5)20(32-17(4)26)13-22(28)30-15(2)9-7-6-8-10-19(14)31-16(3)25/h6-8,10,14-15,18-21,23-24,27H,9,11-13H2,1-5H3/b7-6+,10-8+/t14-,15-,18-,19+,20-,21?,23+,24+/m1/s1
InChIKeyWFCIHMBISHQVJZ-BWPCCCKPSA-N
XLogP2.45
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,7R,9E,11E,13R,14R,16R)-13-acetyloxy-18-hydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,7R,9E,11E,13R,14R,16R)-13-acetyloxy-18-hydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate?
The IUPAC name of [(1S,2S,3R,7R,9E,11E,13R,14R,16R)-13-acetyloxy-18-hydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate (CID 134922789) is [(1S,2S,3R,7R,9E,11E,13R,14R,16R)-13-acetyloxy-18-hydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate.
What is the SMILES notation for [(1S,2S,3R,7R,9E,11E,13R,14R,16R)-13-acetyloxy-18-hydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate?
The canonical SMILES for [(1S,2S,3R,7R,9E,11E,13R,14R,16R)-13-acetyloxy-18-hydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate is CO[C@@H]1[C@H]2OC(O)C[C@H]2C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2S,3R,7R,9E,11E,13R,14R,16R)-13-acetyloxy-18-hydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate?
The InChIKey is WFCIHMBISHQVJZ-BWPCCCKPSA-N. The full InChI is InChI=1S/C24H36O9/c1-14-11-18-12-21(27)33-23(18)24(29-5)20(32-17(4)26)13-22(28)30-15(2)9-7-6-8-10-19(14)31-16(3)25/h6-8,10,14-15,18-21,23-24,27H,9,11-13H2,1-5H3/b7-6+,10-8+/t14-,15-,18-,19+,20-,21?,23+,24+/m1/s1.
What are the key properties of [(1S,2S,3R,7R,9E,11E,13R,14R,16R)-13-acetyloxy-18-hydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate?
[(1S,2S,3R,7R,9E,11E,13R,14R,16R)-13-acetyloxy-18-hydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate has a molecular weight of 468.54 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,7R,9E,11E,13R,14R,16R)-13-acetyloxy-18-hydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate is sourced from PubChem (CID 134922789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).