3-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]peroxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

C28H32O17 — CID 162801398

IUPAC3-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]peroxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
SMILESCOc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OO[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C28H32O17/c1-9-18(33)22(37)26(43-27-23(38)21(36)19(34)16(8-29)42-27)28(40-9)45-44-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3/t9-,16-,18+,19-,21+,22-,23-,26-,27-,28+/m1/s1
InChIKeyLGNSWQSYJSBSLX-RXZYGTBVSA-N
MW640.55 g/mol
LogP-1.45
Rot. Bonds8

About 3-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]peroxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

3-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]peroxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one (PubChem CID 162801398) has the molecular formula C28H32O17 and a molecular weight of 640.55 g/mol. Its IUPAC name is 3-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]peroxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name3-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]peroxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
PubChem CID162801398
Molecular FormulaC28H32O17
Molecular Weight640.55 g/mol
Exact Mass640.16
IUPAC Name3-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]peroxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
SMILESCOc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OO[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C28H32O17/c1-9-18(33)22(37)26(43-27-23(38)21(36)19(34)16(8-29)42-27)28(40-9)45-44-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3/t9-,16-,18+,19-,21+,22-,23-,26-,27-,28+/m1/s1
InChIKeyLGNSWQSYJSBSLX-RXZYGTBVSA-N
XLogP-1.45
TPSA267.66 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.55
LogP ≤ 5-1.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 3-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]peroxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one with MolForge

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Related Compounds

3-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 14238622
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 5318646
3-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 95369536
3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 162907635
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 25102193
3-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 162926530
3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 14238624
5,7-dihydroxy-2-[3-methoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163067754
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51402809
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 42433478
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13245586
3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 5318649

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]peroxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one?
The IUPAC name of 3-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]peroxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one (CID 162801398) is 3-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]peroxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one.
What is the SMILES notation for 3-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]peroxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one?
The canonical SMILES for 3-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]peroxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one is COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OO[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O.
What is the InChIKey of 3-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]peroxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one?
The InChIKey is LGNSWQSYJSBSLX-RXZYGTBVSA-N. The full InChI is InChI=1S/C28H32O17/c1-9-18(33)22(37)26(43-27-23(38)21(36)19(34)16(8-29)42-27)28(40-9)45-44-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3/t9-,16-,18+,19-,21+,22-,23-,26-,27-,28+/m1/s1.
What are the key properties of 3-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]peroxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one?
3-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]peroxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one has a molecular weight of 640.55 g/mol, XLogP of -1.45, 8 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]peroxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one is sourced from PubChem (CID 162801398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).