6-[(2S,3R,4R,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

C26H28O15 — CID 157009872

IUPAC6-[(2S,3R,4R,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
SMILESO=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChIInChI=1S/C26H28O15/c27-6-15-19(32)24(37)26(41-15)38-7-16-20(33)22(35)23(36)25(40-16)18-12(31)5-14-17(21(18)34)11(30)4-13(39-14)8-1-2-9(28)10(29)3-8/h1-5,15-16,19-20,22-29,31-37H,6-7H2/t15-,16-,19-,20-,22+,23-,24+,25+,26-/m1/s1
InChIKeyMFKFVFBXHPTHOJ-NBRHCPASSA-N
MW580.50 g/mol
LogP-1.74
Rot. Bonds6

About 6-[(2S,3R,4R,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

6-[(2S,3R,4R,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (PubChem CID 157009872) has the molecular formula C26H28O15 and a molecular weight of 580.50 g/mol. Its IUPAC name is 6-[(2S,3R,4R,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one.

Molecular Properties

Compound Name6-[(2S,3R,4R,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
PubChem CID157009872
Molecular FormulaC26H28O15
Molecular Weight580.50 g/mol
Exact Mass580.14
IUPAC Name6-[(2S,3R,4R,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
SMILESO=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChIInChI=1S/C26H28O15/c27-6-15-19(32)24(37)26(41-15)38-7-16-20(33)22(35)23(36)25(40-16)18-12(31)5-14-17(21(18)34)11(30)4-13(39-14)8-1-2-9(28)10(29)3-8/h1-5,15-16,19-20,22-29,31-37H,6-7H2/t15-,16-,19-,20-,22+,23-,24+,25+,26-/m1/s1
InChIKeyMFKFVFBXHPTHOJ-NBRHCPASSA-N
XLogP-1.74
TPSA260.20 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500580.50
LogP ≤ 5-1.74
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 6-[(2S,3R,4R,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one with MolForge

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Related Compounds

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]chromen-4-one
CID 162873362
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]chromen-4-one
CID 10603568
6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 162952090
6-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 74977563
6-[(2S,3R,4S,5S,6S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 163104503
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]chromen-4-one
CID 162801595
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 162899898
(2S)-2-amino-3-methylbutanoic acid;bis(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one)
CID 87309376
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 124878557
2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162834053
[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
CID 162979543
(2S,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 102105684

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,3R,4R,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?
The IUPAC name of 6-[(2S,3R,4R,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (CID 157009872) is 6-[(2S,3R,4R,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one.
What is the SMILES notation for 6-[(2S,3R,4R,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?
The canonical SMILES for 6-[(2S,3R,4R,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one is O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12.
What is the InChIKey of 6-[(2S,3R,4R,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?
The InChIKey is MFKFVFBXHPTHOJ-NBRHCPASSA-N. The full InChI is InChI=1S/C26H28O15/c27-6-15-19(32)24(37)26(41-15)38-7-16-20(33)22(35)23(36)25(40-16)18-12(31)5-14-17(21(18)34)11(30)4-13(39-14)8-1-2-9(28)10(29)3-8/h1-5,15-16,19-20,22-29,31-37H,6-7H2/t15-,16-,19-,20-,22+,23-,24+,25+,26-/m1/s1.
What are the key properties of 6-[(2S,3R,4R,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?
6-[(2S,3R,4R,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one has a molecular weight of 580.50 g/mol, XLogP of -1.74, 6 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,3R,4R,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 157009872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).