(3,4-diacetyloxy-5-methoxy-2-oxo-6-prop-2-enylchromen-7-yl) acetate

C19H18O9 — CID 175961298

IUPAC(3,4-diacetyloxy-5-methoxy-2-oxo-6-prop-2-enylchromen-7-yl) acetate
SMILESC=CCc1c(OC(C)=O)cc2oc(=O)c(OC(C)=O)c(OC(C)=O)c2c1OC
InChIInChI=1S/C19H18O9/c1-6-7-12-13(25-9(2)20)8-14-15(16(12)24-5)17(26-10(3)21)18(19(23)28-14)27-11(4)22/h6,8H,1,7H2,2-5H3
InChIKeyCGTFWKBWPJLBPH-UHFFFAOYSA-N
MW390.34 g/mol
LogP2.31
Rot. Bonds6

About (3,4-diacetyloxy-5-methoxy-2-oxo-6-prop-2-enylchromen-7-yl) acetate

(3,4-diacetyloxy-5-methoxy-2-oxo-6-prop-2-enylchromen-7-yl) acetate (PubChem CID 175961298) has the molecular formula C19H18O9 and a molecular weight of 390.34 g/mol. Its IUPAC name is (3,4-diacetyloxy-5-methoxy-2-oxo-6-prop-2-enylchromen-7-yl) acetate.

Molecular Properties

Compound Name(3,4-diacetyloxy-5-methoxy-2-oxo-6-prop-2-enylchromen-7-yl) acetate
PubChem CID175961298
Molecular FormulaC19H18O9
Molecular Weight390.34 g/mol
Exact Mass390.10
IUPAC Name(3,4-diacetyloxy-5-methoxy-2-oxo-6-prop-2-enylchromen-7-yl) acetate
SMILESC=CCc1c(OC(C)=O)cc2oc(=O)c(OC(C)=O)c(OC(C)=O)c2c1OC
InChIInChI=1S/C19H18O9/c1-6-7-12-13(25-9(2)20)8-14-15(16(12)24-5)17(26-10(3)21)18(19(23)28-14)27-11(4)22/h6,8H,1,7H2,2-5H3
InChIKeyCGTFWKBWPJLBPH-UHFFFAOYSA-N
XLogP2.31
TPSA118.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(7-hydroxy-4-methoxy-2-oxochromen-3-yl) acetate
CID 19929885
(4,6-dimethyl-2-oxo-8-prop-2-enylchromen-7-yl) acetate
CID 13298923
(3-acetyloxy-5-hydroxy-2-oxochromen-4-yl) acetate
CID 19928858
[4-(methoxymethoxy)-3-oxo-5-prop-2-enyl-1-benzofuran-6-yl] acetate
CID 59903159
(2,3,6-trimethyl-4-oxo-8-prop-2-enylchromen-7-yl) acetate
CID 14089870
(4-acetyloxy-5-methoxy-2-oxochromen-3-yl) benzoate
CID 19929720
[2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-4-oxochromen-5-yl] acetate
CID 12679339
acetic acid;(2-methoxy-4-prop-2-enylphenyl) acetate
CID 159570421
[1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxo-6-(propan-2-ylcarbamoyloxy)xanthen-3-yl] N-propan-2-ylcarbamate
CID 162658431
(6-acetyloxy-3,5,7,8-tetramethoxy-9-oxoxanthen-1-yl) acetate
CID 71326107
(3,5-diacetyloxy-2-oxochromen-4-yl) benzoate
CID 19929936
(6-acetyl-3-ethyl-4-methyl-2-oxochromen-7-yl) acetate
CID 57398787

Frequently Asked Questions

What is the IUPAC name of (3,4-diacetyloxy-5-methoxy-2-oxo-6-prop-2-enylchromen-7-yl) acetate?
The IUPAC name of (3,4-diacetyloxy-5-methoxy-2-oxo-6-prop-2-enylchromen-7-yl) acetate (CID 175961298) is (3,4-diacetyloxy-5-methoxy-2-oxo-6-prop-2-enylchromen-7-yl) acetate.
What is the SMILES notation for (3,4-diacetyloxy-5-methoxy-2-oxo-6-prop-2-enylchromen-7-yl) acetate?
The canonical SMILES for (3,4-diacetyloxy-5-methoxy-2-oxo-6-prop-2-enylchromen-7-yl) acetate is C=CCc1c(OC(C)=O)cc2oc(=O)c(OC(C)=O)c(OC(C)=O)c2c1OC.
What is the InChIKey of (3,4-diacetyloxy-5-methoxy-2-oxo-6-prop-2-enylchromen-7-yl) acetate?
The InChIKey is CGTFWKBWPJLBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O9/c1-6-7-12-13(25-9(2)20)8-14-15(16(12)24-5)17(26-10(3)21)18(19(23)28-14)27-11(4)22/h6,8H,1,7H2,2-5H3.
What are the key properties of (3,4-diacetyloxy-5-methoxy-2-oxo-6-prop-2-enylchromen-7-yl) acetate?
(3,4-diacetyloxy-5-methoxy-2-oxo-6-prop-2-enylchromen-7-yl) acetate has a molecular weight of 390.34 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diacetyloxy-5-methoxy-2-oxo-6-prop-2-enylchromen-7-yl) acetate is sourced from PubChem (CID 175961298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).