[6-[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C24H24O12 — CID 14159734

IUPAC[6-[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCOc1cc(OC2OC(COC(C)=O)C(O)C(O)C2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1
InChIInChI=1S/C24H24O12/c1-10(25)33-9-18-21(29)22(30)23(31)24(36-18)35-17-7-12(32-2)6-16-20(17)13(8-19(28)34-16)11-3-4-14(26)15(27)5-11/h3-8,18,21-24,26-27,29-31H,9H2,1-2H3
InChIKeyIHKNBCYHNGYRCB-UHFFFAOYSA-N
MW504.44 g/mol
LogP0.63
Rot. Bonds6

About [6-[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[6-[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 14159734) has the molecular formula C24H24O12 and a molecular weight of 504.44 g/mol. Its IUPAC name is [6-[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[6-[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID14159734
Molecular FormulaC24H24O12
Molecular Weight504.44 g/mol
Exact Mass504.13
IUPAC Name[6-[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCOc1cc(OC2OC(COC(C)=O)C(O)C(O)C2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1
InChIInChI=1S/C24H24O12/c1-10(25)33-9-18-21(29)22(30)23(31)24(36-18)35-17-7-12(32-2)6-16-20(17)13(8-19(28)34-16)11-3-4-14(26)15(27)5-11/h3-8,18,21-24,26-27,29-31H,9H2,1-2H3
InChIKeyIHKNBCYHNGYRCB-UHFFFAOYSA-N
XLogP0.63
TPSA185.35 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.44
LogP ≤ 50.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-(4-hydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 163019992
4-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
CID 124900147
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methyl acetate
CID 162933347
2-(3,4-dihydroxyphenyl)-3-hydroxy-7-methoxy-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162818285
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate
CID 11081450
5-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(3,4-dihydroxyphenyl)-7-hydroxychromen-2-one
CID 14134094
[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 25230434
[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 162853163
[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methyl acetate
CID 74958784
3-oxo-3-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-5-yl]oxyoxan-2-yl]methoxy]propanoic acid
CID 14730811
2-(3,4-dihydroxyphenyl)-5-methoxy-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163035434
[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 162890564

Frequently Asked Questions

What is the IUPAC name of [6-[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [6-[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 14159734) is [6-[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [6-[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [6-[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate is COc1cc(OC2OC(COC(C)=O)C(O)C(O)C2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1.
What is the InChIKey of [6-[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The InChIKey is IHKNBCYHNGYRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O12/c1-10(25)33-9-18-21(29)22(30)23(31)24(36-18)35-17-7-12(32-2)6-16-20(17)13(8-19(28)34-16)11-3-4-14(26)15(27)5-11/h3-8,18,21-24,26-27,29-31H,9H2,1-2H3.
What are the key properties of [6-[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
[6-[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 504.44 g/mol, XLogP of 0.63, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 14159734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).