6-(7,8-dimethoxy-2-oxo-4-phenylchromen-6-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C23H22O11 — CID 171115190

IUPAC6-(7,8-dimethoxy-2-oxo-4-phenylchromen-6-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOc1c(OC2OC(C(=O)O)C(O)C(O)C2O)cc2c(-c3ccccc3)cc(=O)oc2c1OC
InChIInChI=1S/C23H22O11/c1-30-19-13(32-23-17(27)15(25)16(26)20(34-23)22(28)29)8-12-11(10-6-4-3-5-7-10)9-14(24)33-18(12)21(19)31-2/h3-9,15-17,20,23,25-27H,1-2H3,(H,28,29)
InChIKeyIIVUUKOCHDQIKM-UHFFFAOYSA-N
MW474.42 g/mol
LogP0.75
Rot. Bonds6

About 6-(7,8-dimethoxy-2-oxo-4-phenylchromen-6-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

6-(7,8-dimethoxy-2-oxo-4-phenylchromen-6-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 171115190) has the molecular formula C23H22O11 and a molecular weight of 474.42 g/mol. Its IUPAC name is 6-(7,8-dimethoxy-2-oxo-4-phenylchromen-6-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-(7,8-dimethoxy-2-oxo-4-phenylchromen-6-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID171115190
Molecular FormulaC23H22O11
Molecular Weight474.42 g/mol
Exact Mass474.12
IUPAC Name6-(7,8-dimethoxy-2-oxo-4-phenylchromen-6-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOc1c(OC2OC(C(=O)O)C(O)C(O)C2O)cc2c(-c3ccccc3)cc(=O)oc2c1OC
InChIInChI=1S/C23H22O11/c1-30-19-13(32-23-17(27)15(25)16(26)20(34-23)22(28)29)8-12-11(10-6-4-3-5-7-10)9-14(24)33-18(12)21(19)31-2/h3-9,15-17,20,23,25-27H,1-2H3,(H,28,29)
InChIKeyIIVUUKOCHDQIKM-UHFFFAOYSA-N
XLogP0.75
TPSA165.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(5-hydroxy-8-methoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid
CID 171395717
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(5-hydroxy-8-methoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid
CID 125039156
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid
CID 121230888
3,4,5-trihydroxy-6-(8-hydroxy-6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
CID 163077718
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methoxy-4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid
CID 154700000
(2S,3S,4S,5R,6S)-6-[[(6aR,11aR)-9,10-dimethoxy-1-phenyl-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162837164
6-[(9,10-dimethoxy-1-phenyl-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162837162
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
CID 163199437
8-methyl-4-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162901540
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 57131440
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid
CID 14825643
6-[2-(2,3-dimethoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154700123

Frequently Asked Questions

What is the IUPAC name of 6-(7,8-dimethoxy-2-oxo-4-phenylchromen-6-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-(7,8-dimethoxy-2-oxo-4-phenylchromen-6-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 171115190) is 6-(7,8-dimethoxy-2-oxo-4-phenylchromen-6-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-(7,8-dimethoxy-2-oxo-4-phenylchromen-6-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-(7,8-dimethoxy-2-oxo-4-phenylchromen-6-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is COc1c(OC2OC(C(=O)O)C(O)C(O)C2O)cc2c(-c3ccccc3)cc(=O)oc2c1OC.
What is the InChIKey of 6-(7,8-dimethoxy-2-oxo-4-phenylchromen-6-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is IIVUUKOCHDQIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O11/c1-30-19-13(32-23-17(27)15(25)16(26)20(34-23)22(28)29)8-12-11(10-6-4-3-5-7-10)9-14(24)33-18(12)21(19)31-2/h3-9,15-17,20,23,25-27H,1-2H3,(H,28,29).
What are the key properties of 6-(7,8-dimethoxy-2-oxo-4-phenylchromen-6-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-(7,8-dimethoxy-2-oxo-4-phenylchromen-6-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 474.42 g/mol, XLogP of 0.75, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7,8-dimethoxy-2-oxo-4-phenylchromen-6-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171115190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).