[3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 3,4,5-trihydroxybenzoate

C27H22O15 — CID 162918355

IUPAC[3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 3,4,5-trihydroxybenzoate
SMILESO=C(Oc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)c12)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C27H22O15/c28-8-18-21(35)23(37)27(41-18)42-25-22(36)19-16(39-24(25)9-1-2-12(30)13(31)3-9)6-11(29)7-17(19)40-26(38)10-4-14(32)20(34)15(33)5-10/h1-7,18,21,23,27-35,37H,8H2/t18-,21-,23-,27+/m1/s1
InChIKeyLFQZCBSAAFCIGV-PAUHDODLSA-N
MW586.46 g/mol
LogP0.73
Rot. Bonds6

About [3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 3,4,5-trihydroxybenzoate

[3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 3,4,5-trihydroxybenzoate (PubChem CID 162918355) has the molecular formula C27H22O15 and a molecular weight of 586.46 g/mol. Its IUPAC name is [3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 3,4,5-trihydroxybenzoate
PubChem CID162918355
Molecular FormulaC27H22O15
Molecular Weight586.46 g/mol
Exact Mass586.10
IUPAC Name[3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 3,4,5-trihydroxybenzoate
SMILESO=C(Oc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)c12)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C27H22O15/c28-8-18-21(35)23(37)27(41-18)42-25-22(36)19-16(39-24(25)9-1-2-12(30)13(31)3-9)6-11(29)7-17(19)40-26(38)10-4-14(32)20(34)15(33)5-10/h1-7,18,21,23,27-35,37H,8H2/t18-,21-,23-,27+/m1/s1
InChIKeyLFQZCBSAAFCIGV-PAUHDODLSA-N
XLogP0.73
TPSA257.04 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.46
LogP ≤ 50.73
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 102154362
2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-bis[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
CID 22524457
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163026779
[(3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
CID 175675691
[(2R,3R,4R,5S)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 10303834
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 22524459
3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 14524430
3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 12000607
7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163015123
5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 5320835
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
CID 10121947
2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 72707157

Frequently Asked Questions

What is the IUPAC name of [3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 3,4,5-trihydroxybenzoate (CID 162918355) is [3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 3,4,5-trihydroxybenzoate is O=C(Oc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)c12)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 3,4,5-trihydroxybenzoate?
The InChIKey is LFQZCBSAAFCIGV-PAUHDODLSA-N. The full InChI is InChI=1S/C27H22O15/c28-8-18-21(35)23(37)27(41-18)42-25-22(36)19-16(39-24(25)9-1-2-12(30)13(31)3-9)6-11(29)7-17(19)40-26(38)10-4-14(32)20(34)15(33)5-10/h1-7,18,21,23,27-35,37H,8H2/t18-,21-,23-,27+/m1/s1.
What are the key properties of [3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 3,4,5-trihydroxybenzoate?
[3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 586.46 g/mol, XLogP of 0.73, 6 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 162918355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).