[4-[7-acetyloxy-5-methoxy-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] acetate

C25H24O7 — CID 634865

IUPAC[4-[7-acetyloxy-5-methoxy-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] acetate
SMILESCOc1cc(OC(C)=O)c(CC=C(C)C)c2occ(-c3ccc(OC(C)=O)cc3)c(=O)c12
InChIInChI=1S/C25H24O7/c1-14(2)6-11-19-21(32-16(4)27)12-22(29-5)23-24(28)20(13-30-25(19)23)17-7-9-18(10-8-17)31-15(3)26/h6-10,12-13H,11H2,1-5H3
InChIKeyMRWZHZFSBOZOKS-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.83
Rot. Bonds6

About [4-[7-acetyloxy-5-methoxy-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] acetate

[4-[7-acetyloxy-5-methoxy-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] acetate (PubChem CID 634865) has the molecular formula C25H24O7 and a molecular weight of 436.46 g/mol. Its IUPAC name is [4-[7-acetyloxy-5-methoxy-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[7-acetyloxy-5-methoxy-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] acetate
PubChem CID634865
Molecular FormulaC25H24O7
Molecular Weight436.46 g/mol
Exact Mass436.15
IUPAC Name[4-[7-acetyloxy-5-methoxy-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] acetate
SMILESCOc1cc(OC(C)=O)c(CC=C(C)C)c2occ(-c3ccc(OC(C)=O)cc3)c(=O)c12
InChIInChI=1S/C25H24O7/c1-14(2)6-11-19-21(32-16(4)27)12-22(29-5)23-24(28)20(13-30-25(19)23)17-7-9-18(10-8-17)31-15(3)26/h6-10,12-13H,11H2,1-5H3
InChIKeyMRWZHZFSBOZOKS-UHFFFAOYSA-N
XLogP4.83
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 15719494
[4-[7-benzoyloxy-5-hydroxy-6-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] benzoate
CID 11635295
[4-(5,7-diacetyloxy-6-methoxy-4-oxochromen-3-yl)phenyl] acetate
CID 162915533
7,8-dihydroxy-3-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
CID 16733845
[2-acetyloxy-4-[5-acetyloxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-6-oxopyrano[3,2-g]chromen-7-yl]phenyl] acetate
CID 162994063
5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-8-(4-hydroxy-3-methylbut-2-enyl)chromen-4-one
CID 162895992
5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 25224570
(2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(4-methoxyphenyl)-9-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-g]chromen-5-one
CID 162876300
7-hydroxy-3,5-dimethoxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
CID 24880410
5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 141445639
2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-8-(3-methylbut-2-enyl)chromen-4-one
CID 89405659
5-hydroxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
CID 6708795

Frequently Asked Questions

What is the IUPAC name of [4-[7-acetyloxy-5-methoxy-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] acetate?
The IUPAC name of [4-[7-acetyloxy-5-methoxy-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] acetate (CID 634865) is [4-[7-acetyloxy-5-methoxy-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] acetate.
What is the SMILES notation for [4-[7-acetyloxy-5-methoxy-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] acetate?
The canonical SMILES for [4-[7-acetyloxy-5-methoxy-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] acetate is COc1cc(OC(C)=O)c(CC=C(C)C)c2occ(-c3ccc(OC(C)=O)cc3)c(=O)c12.
What is the InChIKey of [4-[7-acetyloxy-5-methoxy-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] acetate?
The InChIKey is MRWZHZFSBOZOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O7/c1-14(2)6-11-19-21(32-16(4)27)12-22(29-5)23-24(28)20(13-30-25(19)23)17-7-9-18(10-8-17)31-15(3)26/h6-10,12-13H,11H2,1-5H3.
What are the key properties of [4-[7-acetyloxy-5-methoxy-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] acetate?
[4-[7-acetyloxy-5-methoxy-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] acetate has a molecular weight of 436.46 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-acetyloxy-5-methoxy-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] acetate is sourced from PubChem (CID 634865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).