5-[6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid

C27H28O16 — CID 74977881

IUPAC5-[6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILESCC(O)(CC(=O)O)CC(=O)OC1C(CO)OC(Oc2cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c(O)c2O)C(O)C1O
InChIInChI=1S/C27H28O16/c1-27(39,7-18(32)33)8-19(34)43-25-17(9-28)42-26(24(38)23(25)37)41-16-6-15-20(22(36)21(16)35)13(31)5-14(40-15)10-2-3-11(29)12(30)4-10/h2-6,17,23-26,28-30,35-39H,7-9H2,1H3,(H,32,33)
InChIKeyHPFAVVSUCVTZRY-UHFFFAOYSA-N
MW608.51 g/mol
LogP-0.37
Rot. Bonds9

About 5-[6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid

5-[6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid (PubChem CID 74977881) has the molecular formula C27H28O16 and a molecular weight of 608.51 g/mol. Its IUPAC name is 5-[6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid
PubChem CID74977881
Molecular FormulaC27H28O16
Molecular Weight608.51 g/mol
Exact Mass608.14
IUPAC Name5-[6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILESCC(O)(CC(=O)O)CC(=O)OC1C(CO)OC(Oc2cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c(O)c2O)C(O)C1O
InChIInChI=1S/C27H28O16/c1-27(39,7-18(32)33)8-19(34)43-25-17(9-28)42-26(24(38)23(25)37)41-16-6-15-20(22(36)21(16)35)13(31)5-14(40-15)10-2-3-11(29)12(30)4-10/h2-6,17,23-26,28-30,35-39H,7-9H2,1H3,(H,32,33)
InChIKeyHPFAVVSUCVTZRY-UHFFFAOYSA-N
XLogP-0.37
TPSA274.11 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.51
LogP ≤ 5-0.37
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 5-[6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid with MolForge

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Related Compounds

(3S)-5-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 163057190
7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxychromen-4-one
CID 162975042
7-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxychromen-4-one
CID 162975041
[(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
(3S)-5-[[(2S,3S,4S,5R,6S)-6-[2,3-dihydroxy-5-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 163105209
5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163071878
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 102148673
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 101113791
7-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-2-phenylchromen-4-one
CID 101234941
5,6-dihydroxy-2-phenyl-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 22855482
5,6-dihydroxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 623002
2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 5488685

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid (CID 74977881) is 5-[6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid is CC(O)(CC(=O)O)CC(=O)OC1C(CO)OC(Oc2cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c(O)c2O)C(O)C1O.
What is the InChIKey of 5-[6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid?
The InChIKey is HPFAVVSUCVTZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O16/c1-27(39,7-18(32)33)8-19(34)43-25-17(9-28)42-26(24(38)23(25)37)41-16-6-15-20(22(36)21(16)35)13(31)5-14(40-15)10-2-3-11(29)12(30)4-10/h2-6,17,23-26,28-30,35-39H,7-9H2,1H3,(H,32,33).
What are the key properties of 5-[6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid?
5-[6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid has a molecular weight of 608.51 g/mol, XLogP of -0.37, 9 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 74977881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).