(2R,3S,4R,5R)-3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]peroxy-2,4,5,6-tetrahydroxyhexanal

C21H21O12+ — CID 87908614

IUPAC(2R,3S,4R,5R)-3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]peroxy-2,4,5,6-tetrahydroxyhexanal
SMILESO=C[C@H](O)[C@@H](OOc1cc2c(O)cc(O)cc2[o+]c1-c1ccc(O)c(O)c1)[C@H](O)[C@H](O)CO
InChIInChI=1S/C21H20O12/c22-7-15(28)19(30)21(16(29)8-23)33-32-18-6-11-13(26)4-10(24)5-17(11)31-20(18)9-1-2-12(25)14(27)3-9/h1-6,8,15-16,19,21-22,28-30H,7H2,(H3-,24,25,26,27)/p+1/t15-,16+,19-,21-/m1/s1
InChIKeyBFNNRNOJULFDLW-NNNWTRQLSA-O
MW465.39 g/mol
LogP0.16
Rot. Bonds9

About (2R,3S,4R,5R)-3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]peroxy-2,4,5,6-tetrahydroxyhexanal

(2R,3S,4R,5R)-3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]peroxy-2,4,5,6-tetrahydroxyhexanal (PubChem CID 87908614) has the molecular formula C21H21O12+ and a molecular weight of 465.39 g/mol. Its IUPAC name is (2R,3S,4R,5R)-3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]peroxy-2,4,5,6-tetrahydroxyhexanal.

Molecular Properties

Compound Name(2R,3S,4R,5R)-3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]peroxy-2,4,5,6-tetrahydroxyhexanal
PubChem CID87908614
Molecular FormulaC21H21O12+
Molecular Weight465.39 g/mol
Exact Mass465.10
IUPAC Name(2R,3S,4R,5R)-3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]peroxy-2,4,5,6-tetrahydroxyhexanal
SMILESO=C[C@H](O)[C@@H](OOc1cc2c(O)cc(O)cc2[o+]c1-c1ccc(O)c(O)c1)[C@H](O)[C@H](O)CO
InChIInChI=1S/C21H20O12/c22-7-15(28)19(30)21(16(29)8-23)33-32-18-6-11-13(26)4-10(24)5-17(11)31-20(18)9-1-2-12(25)14(27)3-9/h1-6,8,15-16,19,21-22,28-30H,7H2,(H3-,24,25,26,27)/p+1/t15-,16+,19-,21-/m1/s1
InChIKeyBFNNRNOJULFDLW-NNNWTRQLSA-O
XLogP0.16
TPSA208.67 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500465.39
LogP ≤ 50.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]peroxy-2,4,5,6-tetrahydroxyhexanal?
The IUPAC name of (2R,3S,4R,5R)-3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]peroxy-2,4,5,6-tetrahydroxyhexanal (CID 87908614) is (2R,3S,4R,5R)-3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]peroxy-2,4,5,6-tetrahydroxyhexanal.
What is the SMILES notation for (2R,3S,4R,5R)-3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]peroxy-2,4,5,6-tetrahydroxyhexanal?
The canonical SMILES for (2R,3S,4R,5R)-3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]peroxy-2,4,5,6-tetrahydroxyhexanal is O=C[C@H](O)[C@@H](OOc1cc2c(O)cc(O)cc2[o+]c1-c1ccc(O)c(O)c1)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R,5R)-3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]peroxy-2,4,5,6-tetrahydroxyhexanal?
The InChIKey is BFNNRNOJULFDLW-NNNWTRQLSA-O. The full InChI is InChI=1S/C21H20O12/c22-7-15(28)19(30)21(16(29)8-23)33-32-18-6-11-13(26)4-10(24)5-17(11)31-20(18)9-1-2-12(25)14(27)3-9/h1-6,8,15-16,19,21-22,28-30H,7H2,(H3-,24,25,26,27)/p+1/t15-,16+,19-,21-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]peroxy-2,4,5,6-tetrahydroxyhexanal?
(2R,3S,4R,5R)-3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]peroxy-2,4,5,6-tetrahydroxyhexanal has a molecular weight of 465.39 g/mol, XLogP of 0.16, 9 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]peroxy-2,4,5,6-tetrahydroxyhexanal is sourced from PubChem (CID 87908614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).