[4-[5-acetyloxy-4-oxo-3,7-di(propanoyloxy)chromen-2-yl]-2-propanoyloxyphenyl] propanoate

C29H28O12 — CID 20728514

IUPAC[4-[5-acetyloxy-4-oxo-3,7-di(propanoyloxy)chromen-2-yl]-2-propanoyloxyphenyl] propanoate
SMILESCCC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC(=O)CC)c(-c3ccc(OC(=O)CC)c(OC(=O)CC)c3)oc2c1
InChIInChI=1S/C29H28O12/c1-6-22(31)37-17-13-20(36-15(5)30)26-21(14-17)40-28(29(27(26)35)41-25(34)9-4)16-10-11-18(38-23(32)7-2)19(12-16)39-24(33)8-3/h10-14H,6-9H2,1-5H3
InChIKeyXJEYXGLDCRXRTK-UHFFFAOYSA-N
MW568.53 g/mol
LogP4.65
Rot. Bonds10

About [4-[5-acetyloxy-4-oxo-3,7-di(propanoyloxy)chromen-2-yl]-2-propanoyloxyphenyl] propanoate

[4-[5-acetyloxy-4-oxo-3,7-di(propanoyloxy)chromen-2-yl]-2-propanoyloxyphenyl] propanoate (PubChem CID 20728514) has the molecular formula C29H28O12 and a molecular weight of 568.53 g/mol. Its IUPAC name is [4-[5-acetyloxy-4-oxo-3,7-di(propanoyloxy)chromen-2-yl]-2-propanoyloxyphenyl] propanoate.

Molecular Properties

Compound Name[4-[5-acetyloxy-4-oxo-3,7-di(propanoyloxy)chromen-2-yl]-2-propanoyloxyphenyl] propanoate
PubChem CID20728514
Molecular FormulaC29H28O12
Molecular Weight568.53 g/mol
Exact Mass568.16
IUPAC Name[4-[5-acetyloxy-4-oxo-3,7-di(propanoyloxy)chromen-2-yl]-2-propanoyloxyphenyl] propanoate
SMILESCCC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC(=O)CC)c(-c3ccc(OC(=O)CC)c(OC(=O)CC)c3)oc2c1
InChIInChI=1S/C29H28O12/c1-6-22(31)37-17-13-20(36-15(5)30)26-21(14-17)40-28(29(27(26)35)41-25(34)9-4)16-10-11-18(38-23(32)7-2)19(12-16)39-24(33)8-3/h10-14H,6-9H2,1-5H3
InChIKeyXJEYXGLDCRXRTK-UHFFFAOYSA-N
XLogP4.65
TPSA161.71 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.53
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[2-[3,4-di(propanoyloxy)-5-propoxyphenyl]-4-oxo-3,5-di(propanoyloxy)chromen-7-yl] propanoate
CID 166737308
[4-[5-formyloxy-3,7-bis[[(Z)-octadec-9-enoyl]oxy]-4-oxochromen-2-yl]-2-[(Z)-octadec-9-enoyl]oxyphenyl] (Z)-octadec-9-enoate
CID 102108864
[4,5-diacetyloxy-2-methyl-6-[[3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate
CID 4518790
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-5-prop-1-en-2-yloxychromen-3-yl]oxyoxan-2-yl]methyl acetate
CID 162902251
[4-(5-hydroxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate
CID 124519226
[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl] 2-(4-phenylphenyl)acetate
CID 46702115
(6,8-diacetyloxy-9-oxoxanthen-3-yl) acetate
CID 70687596
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-[5,7-diacetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-3-yl]oxy-2-(2-oxopropyl)oxan-3-yl] acetate
CID 45270097
2-(3,4-dimethoxyphenyl)-3-ethoxy-5,7-dimethoxychromen-4-one
CID 97032110
[3,4-diacetyloxy-6-[5-acetyloxy-2-(3,4-diacetyloxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
CID 3328849
[2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-4-oxochromen-3-yl] 2-acetyloxybenzoate
CID 154945305
[2-(3-acetyloxy-4-methoxyphenyl)-5-methoxy-4-oxochromen-7-yl] acetate
CID 163008395

Frequently Asked Questions

What is the IUPAC name of [4-[5-acetyloxy-4-oxo-3,7-di(propanoyloxy)chromen-2-yl]-2-propanoyloxyphenyl] propanoate?
The IUPAC name of [4-[5-acetyloxy-4-oxo-3,7-di(propanoyloxy)chromen-2-yl]-2-propanoyloxyphenyl] propanoate (CID 20728514) is [4-[5-acetyloxy-4-oxo-3,7-di(propanoyloxy)chromen-2-yl]-2-propanoyloxyphenyl] propanoate.
What is the SMILES notation for [4-[5-acetyloxy-4-oxo-3,7-di(propanoyloxy)chromen-2-yl]-2-propanoyloxyphenyl] propanoate?
The canonical SMILES for [4-[5-acetyloxy-4-oxo-3,7-di(propanoyloxy)chromen-2-yl]-2-propanoyloxyphenyl] propanoate is CCC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC(=O)CC)c(-c3ccc(OC(=O)CC)c(OC(=O)CC)c3)oc2c1.
What is the InChIKey of [4-[5-acetyloxy-4-oxo-3,7-di(propanoyloxy)chromen-2-yl]-2-propanoyloxyphenyl] propanoate?
The InChIKey is XJEYXGLDCRXRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O12/c1-6-22(31)37-17-13-20(36-15(5)30)26-21(14-17)40-28(29(27(26)35)41-25(34)9-4)16-10-11-18(38-23(32)7-2)19(12-16)39-24(33)8-3/h10-14H,6-9H2,1-5H3.
What are the key properties of [4-[5-acetyloxy-4-oxo-3,7-di(propanoyloxy)chromen-2-yl]-2-propanoyloxyphenyl] propanoate?
[4-[5-acetyloxy-4-oxo-3,7-di(propanoyloxy)chromen-2-yl]-2-propanoyloxyphenyl] propanoate has a molecular weight of 568.53 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-acetyloxy-4-oxo-3,7-di(propanoyloxy)chromen-2-yl]-2-propanoyloxyphenyl] propanoate is sourced from PubChem (CID 20728514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).