[3-acetyloxy-5-[(E)-2-(5-hydroxy-6,7,8-trimethoxy-3-methyl-4-oxochromen-2-yl)ethenyl]phenyl] acetate

C25H24O10 — CID 10458028

IUPAC[3-acetyloxy-5-[(E)-2-(5-hydroxy-6,7,8-trimethoxy-3-methyl-4-oxochromen-2-yl)ethenyl]phenyl] acetate
SMILESCOc1c(OC)c(O)c2c(=O)c(C)c(/C=C/c3cc(OC(C)=O)cc(OC(C)=O)c3)oc2c1OC
InChIInChI=1S/C25H24O10/c1-12-18(8-7-15-9-16(33-13(2)26)11-17(10-15)34-14(3)27)35-22-19(20(12)28)21(29)23(30-4)25(32-6)24(22)31-5/h7-11,29H,1-6H3/b8-7+
InChIKeyXDNKUKQCGIZSCU-BQYQJAHWSA-N
MW484.46 g/mol
LogP3.85
Rot. Bonds7

About [3-acetyloxy-5-[(E)-2-(5-hydroxy-6,7,8-trimethoxy-3-methyl-4-oxochromen-2-yl)ethenyl]phenyl] acetate

[3-acetyloxy-5-[(E)-2-(5-hydroxy-6,7,8-trimethoxy-3-methyl-4-oxochromen-2-yl)ethenyl]phenyl] acetate (PubChem CID 10458028) has the molecular formula C25H24O10 and a molecular weight of 484.46 g/mol. Its IUPAC name is [3-acetyloxy-5-[(E)-2-(5-hydroxy-6,7,8-trimethoxy-3-methyl-4-oxochromen-2-yl)ethenyl]phenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-5-[(E)-2-(5-hydroxy-6,7,8-trimethoxy-3-methyl-4-oxochromen-2-yl)ethenyl]phenyl] acetate
PubChem CID10458028
Molecular FormulaC25H24O10
Molecular Weight484.46 g/mol
Exact Mass484.14
IUPAC Name[3-acetyloxy-5-[(E)-2-(5-hydroxy-6,7,8-trimethoxy-3-methyl-4-oxochromen-2-yl)ethenyl]phenyl] acetate
SMILESCOc1c(OC)c(O)c2c(=O)c(C)c(/C=C/c3cc(OC(C)=O)cc(OC(C)=O)c3)oc2c1OC
InChIInChI=1S/C25H24O10/c1-12-18(8-7-15-9-16(33-13(2)26)11-17(10-15)34-14(3)27)35-22-19(20(12)28)21(29)23(30-4)25(32-6)24(22)31-5/h7-11,29H,1-6H3/b8-7+
InChIKeyXDNKUKQCGIZSCU-BQYQJAHWSA-N
XLogP3.85
TPSA130.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 5280343
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Myricetin
CID 5281672
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Silibinin
CID 31553
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CID 65064
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CID 161557
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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-5-[(E)-2-(5-hydroxy-6,7,8-trimethoxy-3-methyl-4-oxochromen-2-yl)ethenyl]phenyl] acetate?
The IUPAC name of [3-acetyloxy-5-[(E)-2-(5-hydroxy-6,7,8-trimethoxy-3-methyl-4-oxochromen-2-yl)ethenyl]phenyl] acetate (CID 10458028) is [3-acetyloxy-5-[(E)-2-(5-hydroxy-6,7,8-trimethoxy-3-methyl-4-oxochromen-2-yl)ethenyl]phenyl] acetate.
What is the SMILES notation for [3-acetyloxy-5-[(E)-2-(5-hydroxy-6,7,8-trimethoxy-3-methyl-4-oxochromen-2-yl)ethenyl]phenyl] acetate?
The canonical SMILES for [3-acetyloxy-5-[(E)-2-(5-hydroxy-6,7,8-trimethoxy-3-methyl-4-oxochromen-2-yl)ethenyl]phenyl] acetate is COc1c(OC)c(O)c2c(=O)c(C)c(/C=C/c3cc(OC(C)=O)cc(OC(C)=O)c3)oc2c1OC.
What is the InChIKey of [3-acetyloxy-5-[(E)-2-(5-hydroxy-6,7,8-trimethoxy-3-methyl-4-oxochromen-2-yl)ethenyl]phenyl] acetate?
The InChIKey is XDNKUKQCGIZSCU-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H24O10/c1-12-18(8-7-15-9-16(33-13(2)26)11-17(10-15)34-14(3)27)35-22-19(20(12)28)21(29)23(30-4)25(32-6)24(22)31-5/h7-11,29H,1-6H3/b8-7+.
What are the key properties of [3-acetyloxy-5-[(E)-2-(5-hydroxy-6,7,8-trimethoxy-3-methyl-4-oxochromen-2-yl)ethenyl]phenyl] acetate?
[3-acetyloxy-5-[(E)-2-(5-hydroxy-6,7,8-trimethoxy-3-methyl-4-oxochromen-2-yl)ethenyl]phenyl] acetate has a molecular weight of 484.46 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-5-[(E)-2-(5-hydroxy-6,7,8-trimethoxy-3-methyl-4-oxochromen-2-yl)ethenyl]phenyl] acetate is sourced from PubChem (CID 10458028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).