3-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol;chloride

C36H31ClO17 — CID 87314898

IUPAC3-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol;chloride
SMILESO=c1c(O[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.Oc1ccc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc1.[Cl-]
InChIInChI=1S/C21H20O12.C15H10O5.ClH/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7;16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15;/h1-5,12,16-17,19,21-27,29-30H,6H2;1-7H,(H3-,16,17,18,19);1H/t12-,16-,17-,19-,21+;;/m1../s1
InChIKeyPHJHNQSDJYXTMJ-OYRNVXDISA-N
MW771.08 g/mol
LogP-0.33
Rot. Bonds6

About 3-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol;chloride

3-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol;chloride (PubChem CID 87314898) has the molecular formula C36H31ClO17 and a molecular weight of 771.08 g/mol. Its IUPAC name is 3-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol;chloride.

Molecular Properties

Compound Name3-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol;chloride
PubChem CID87314898
Molecular FormulaC36H31ClO17
Molecular Weight771.08 g/mol
Exact Mass770.12
IUPAC Name3-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol;chloride
SMILESO=c1c(O[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.Oc1ccc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc1.[Cl-]
InChIInChI=1S/C21H20O12.C15H10O5.ClH/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7;16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15;/h1-5,12,16-17,19,21-27,29-30H,6H2;1-7H,(H3-,16,17,18,19);1H/t12-,16-,17-,19-,21+;;/m1../s1
InChIKeyPHJHNQSDJYXTMJ-OYRNVXDISA-N
XLogP-0.33
TPSA302.73 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.08
LogP ≤ 5-0.33
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol;chloride with MolForge

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Related Compounds

3-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
CID 102145630
3-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 162957573
[(2R)-2-[(2R,3R,4R,5S)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 102241060
[(2R)-2-[(2R,3R,4R,5S)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 3,4,5-trihydroxybenzoate
CID 102150095
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
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 5320477
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 54174440
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxychromen-4-one
CID 163008904
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 15939939
(2S,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162959707
(2R,3R,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 124708186
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one;dihydrate
CID 24720981

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol;chloride?
The IUPAC name of 3-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol;chloride (CID 87314898) is 3-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol;chloride.
What is the SMILES notation for 3-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol;chloride?
The canonical SMILES for 3-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol;chloride is O=c1c(O[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.Oc1ccc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc1.[Cl-].
What is the InChIKey of 3-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol;chloride?
The InChIKey is PHJHNQSDJYXTMJ-OYRNVXDISA-N. The full InChI is InChI=1S/C21H20O12.C15H10O5.ClH/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7;16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15;/h1-5,12,16-17,19,21-27,29-30H,6H2;1-7H,(H3-,16,17,18,19);1H/t12-,16-,17-,19-,21+;;/m1../s1.
What are the key properties of 3-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol;chloride?
3-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol;chloride has a molecular weight of 771.08 g/mol, XLogP of -0.33, 6 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;2-(4-hydroxyphenyl)chromenylium-3,5,7-triol;chloride is sourced from PubChem (CID 87314898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).