[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C28H30O15 — CID 74977477

IUPAC[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(c2c(O)c(C3OCC(O)C(O)C3O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)C(O)C(O)C1O
InChIInChI=1S/C28H30O15/c1-9(29)40-8-15-20(34)23(37)25(39)28(43-15)18-22(36)17(27-24(38)19(33)13(32)7-41-27)21(35)16-12(31)6-14(42-26(16)18)10-2-4-11(30)5-3-10/h2-6,13,15,19-20,23-25,27-28,30,32-39H,7-8H2,1H3
InChIKeyAIQCDEJOKQHKMO-UHFFFAOYSA-N
MW606.53 g/mol
LogP-1.18
Rot. Bonds5

About [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 74977477) has the molecular formula C28H30O15 and a molecular weight of 606.53 g/mol. Its IUPAC name is [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID74977477
Molecular FormulaC28H30O15
Molecular Weight606.53 g/mol
Exact Mass606.16
IUPAC Name[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(c2c(O)c(C3OCC(O)C(O)C3O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)C(O)C(O)C1O
InChIInChI=1S/C28H30O15/c1-9(29)40-8-15-20(34)23(37)25(39)28(43-15)18-22(36)17(27-24(38)19(33)13(32)7-41-27)21(35)16-12(31)6-14(42-26(16)18)10-2-4-11(30)5-3-10/h2-6,13,15,19-20,23-25,27-28,30,32-39H,7-8H2,1H3
InChIKeyAIQCDEJOKQHKMO-UHFFFAOYSA-N
XLogP-1.18
TPSA257.04 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.53
LogP ≤ 5-1.18
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 20841899
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 5322047
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-8-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 102577496
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-8-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 95223184
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3,4,5-trihydroxyoxan-2-yl)-6-[(5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 154828302
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 102577495
8-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 162864114
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 162960652
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 163106608
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one
CID 74977747
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 162839492
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
CID 162907039

Frequently Asked Questions

What is the IUPAC name of [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 74977477) is [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(c2c(O)c(C3OCC(O)C(O)C3O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)C(O)C(O)C1O.
What is the InChIKey of [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The InChIKey is AIQCDEJOKQHKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O15/c1-9(29)40-8-15-20(34)23(37)25(39)28(43-15)18-22(36)17(27-24(38)19(33)13(32)7-41-27)21(35)16-12(31)6-14(42-26(16)18)10-2-4-11(30)5-3-10/h2-6,13,15,19-20,23-25,27-28,30,32-39H,7-8H2,1H3.
What are the key properties of [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 606.53 g/mol, XLogP of -1.18, 5 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 74977477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).