3-[(2S,3R,4S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-phenylchromen-4-one

C26H28O12 — CID 46173724

IUPAC3-[(2S,3R,4S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-phenylchromen-4-one
SMILESO=c1c(O[C@@H]2O[C@H](CO)C(O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccccc2)oc2ccccc12
InChIInChI=1S/C26H28O12/c27-10-16-19(31)20(32)24(38-25-21(33)18(30)14(28)11-34-25)26(36-16)37-23-17(29)13-8-4-5-9-15(13)35-22(23)12-6-2-1-3-7-12/h1-9,14,16,18-21,24-28,30-33H,10-11H2/t14-,16-,18+,19?,20+,21-,24-,25+,26+/m1/s1
InChIKeyKSXCVPLBQGWZKZ-PTMRMJEWSA-N
MW532.50 g/mol
LogP-0.90
Rot. Bonds6

About 3-[(2S,3R,4S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-phenylchromen-4-one

3-[(2S,3R,4S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-phenylchromen-4-one (PubChem CID 46173724) has the molecular formula C26H28O12 and a molecular weight of 532.50 g/mol. Its IUPAC name is 3-[(2S,3R,4S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-phenylchromen-4-one.

Molecular Properties

Compound Name3-[(2S,3R,4S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-phenylchromen-4-one
PubChem CID46173724
Molecular FormulaC26H28O12
Molecular Weight532.50 g/mol
Exact Mass532.16
IUPAC Name3-[(2S,3R,4S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-phenylchromen-4-one
SMILESO=c1c(O[C@@H]2O[C@H](CO)C(O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccccc2)oc2ccccc12
InChIInChI=1S/C26H28O12/c27-10-16-19(31)20(32)24(38-25-21(33)18(30)14(28)11-34-25)26(36-16)37-23-17(29)13-8-4-5-9-15(13)35-22(23)12-6-2-1-3-7-12/h1-9,14,16,18-21,24-28,30-33H,10-11H2/t14-,16-,18+,19?,20+,21-,24-,25+,26+/m1/s1
InChIKeyKSXCVPLBQGWZKZ-PTMRMJEWSA-N
XLogP-0.90
TPSA188.51 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500532.50
LogP ≤ 5-0.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 3-[(2S,3R,4S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-phenylchromen-4-one with MolForge

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Related Compounds

3-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 162982826
3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 10438202
3-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162987890
3-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 75061252
3-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 162894276
5-hydroxy-2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 68734984
3-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162968480
3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 12960459
7-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163076199
3-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162961590
3-[3,4-dihydroxy-5-[4-hydroxy-5-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 74978201
3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 162908272

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-phenylchromen-4-one?
The IUPAC name of 3-[(2S,3R,4S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-phenylchromen-4-one (CID 46173724) is 3-[(2S,3R,4S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-phenylchromen-4-one.
What is the SMILES notation for 3-[(2S,3R,4S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-phenylchromen-4-one?
The canonical SMILES for 3-[(2S,3R,4S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-phenylchromen-4-one is O=c1c(O[C@@H]2O[C@H](CO)C(O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccccc2)oc2ccccc12.
What is the InChIKey of 3-[(2S,3R,4S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-phenylchromen-4-one?
The InChIKey is KSXCVPLBQGWZKZ-PTMRMJEWSA-N. The full InChI is InChI=1S/C26H28O12/c27-10-16-19(31)20(32)24(38-25-21(33)18(30)14(28)11-34-25)26(36-16)37-23-17(29)13-8-4-5-9-15(13)35-22(23)12-6-2-1-3-7-12/h1-9,14,16,18-21,24-28,30-33H,10-11H2/t14-,16-,18+,19?,20+,21-,24-,25+,26+/m1/s1.
What are the key properties of 3-[(2S,3R,4S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-phenylchromen-4-one?
3-[(2S,3R,4S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-phenylchromen-4-one has a molecular weight of 532.50 g/mol, XLogP of -0.90, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R,4S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-phenylchromen-4-one is sourced from PubChem (CID 46173724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).