[(11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate

C24H36O9 — CID 12907471

IUPAC[(11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate
SMILESCOC1C(OC(C)=O)CC(=O)OC(C)C/C=C/C=C/C(=O)C(C)CC(CC2OCCO2)C1O
InChIInChI=1S/C24H36O9/c1-15-12-18(13-22-30-10-11-31-22)23(28)24(29-4)20(33-17(3)25)14-21(27)32-16(2)8-6-5-7-9-19(15)26/h5-7,9,15-16,18,20,22-24,28H,8,10-14H2,1-4H3/b6-5+,9-7+
InChIKeyDJFPYMXUKXQJJK-SBIWHPGTSA-N
MW468.54 g/mol
LogP2.11
Rot. Bonds4

About [(11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate

[(11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate (PubChem CID 12907471) has the molecular formula C24H36O9 and a molecular weight of 468.54 g/mol. Its IUPAC name is [(11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate.

Molecular Properties

Compound Name[(11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate
PubChem CID12907471
Molecular FormulaC24H36O9
Molecular Weight468.54 g/mol
Exact Mass468.24
IUPAC Name[(11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate
SMILESCOC1C(OC(C)=O)CC(=O)OC(C)C/C=C/C=C/C(=O)C(C)CC(CC2OCCO2)C1O
InChIInChI=1S/C24H36O9/c1-15-12-18(13-22-30-10-11-31-22)23(28)24(29-4)20(33-17(3)25)14-21(27)32-16(2)8-6-5-7-9-19(15)26/h5-7,9,15-16,18,20,22-24,28H,8,10-14H2,1-4H3/b6-5+,9-7+
InChIKeyDJFPYMXUKXQJJK-SBIWHPGTSA-N
XLogP2.11
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate?
The IUPAC name of [(11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate (CID 12907471) is [(11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate.
What is the SMILES notation for [(11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate?
The canonical SMILES for [(11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate is COC1C(OC(C)=O)CC(=O)OC(C)C/C=C/C=C/C(=O)C(C)CC(CC2OCCO2)C1O.
What is the InChIKey of [(11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate?
The InChIKey is DJFPYMXUKXQJJK-SBIWHPGTSA-N. The full InChI is InChI=1S/C24H36O9/c1-15-12-18(13-22-30-10-11-31-22)23(28)24(29-4)20(33-17(3)25)14-21(27)32-16(2)8-6-5-7-9-19(15)26/h5-7,9,15-16,18,20,22-24,28H,8,10-14H2,1-4H3/b6-5+,9-7+.
What are the key properties of [(11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate?
[(11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate has a molecular weight of 468.54 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate is sourced from PubChem (CID 12907471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).