(2S,3R,4R)-3-[(2R,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol

C22H26O11 — CID 162877169

IUPAC(2S,3R,4R)-3-[(2R,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol
SMILESCOc1ccc([C@@H]2Oc3cc(O)cc(O)c3[C@@H](O)[C@H]2O[C@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C22H26O11/c1-30-11-4-2-9(3-5-11)19-21(16(27)15-12(25)6-10(24)7-14(15)31-19)33-22-18(29)17(28)20(32-22)13(26)8-23/h2-7,13,16-29H,8H2,1H3/t13-,16-,17+,18+,19+,20+,21-,22-/m1/s1
InChIKeyQHDHDYRARXCTTI-DPKPPEFJSA-N
MW466.44 g/mol
LogP-0.54
Rot. Bonds6

About (2S,3R,4R)-3-[(2R,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol

(2S,3R,4R)-3-[(2R,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol (PubChem CID 162877169) has the molecular formula C22H26O11 and a molecular weight of 466.44 g/mol. Its IUPAC name is (2S,3R,4R)-3-[(2R,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol.

Molecular Properties

Compound Name(2S,3R,4R)-3-[(2R,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol
PubChem CID162877169
Molecular FormulaC22H26O11
Molecular Weight466.44 g/mol
Exact Mass466.15
IUPAC Name(2S,3R,4R)-3-[(2R,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol
SMILESCOc1ccc([C@@H]2Oc3cc(O)cc(O)c3[C@@H](O)[C@H]2O[C@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C22H26O11/c1-30-11-4-2-9(3-5-11)19-21(16(27)15-12(25)6-10(24)7-14(15)31-19)33-22-18(29)17(28)20(32-22)13(26)8-23/h2-7,13,16-29H,8H2,1H3/t13-,16-,17+,18+,19+,20+,21-,22-/m1/s1
InChIKeyQHDHDYRARXCTTI-DPKPPEFJSA-N
XLogP-0.54
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500466.44
LogP ≤ 5-0.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (2S,3R,4R)-3-[(2R,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol with MolForge

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Related Compounds

(2R,3R,4S)-3-[(2S,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-4,5-diol
CID 162833405
3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol
CID 163046259
(2R,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-[(4-methoxyphenyl)methoxy]oxolane-2,3-diol
CID 171126723
(2S,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 162915885
(2S,3S,4S,5R,6R)-6-[[(2R,3R)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162985014
2-phenyl-3,4-dihydro-2H-chromene-3,4,5,7-tetrol
CID 66548355
2-(1,2-dihydroxyethyl)-6-[2-(1,2-dihydroxyethyl)-3,5,6-trihydroxyoxan-4-yl]oxyoxane-3,4,5-triol
CID 14236845
(2R,3R,4R,5R)-2-[(1S)-1,2-dihydroxyethyl]-5-phenoxyoxolane-3,4-diol
CID 69116677
(2S,3S,4S,5R,6S)-2-[[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162896929
(2R,3S,4R)-5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,4-diol
CID 14080194
(2R,3S,4S,5R)-2-[(1R)-1,2-dihydroxyethyl]-6-methoxyoxane-3,4,5-triol
CID 18664777
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2,4,6-trimethoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 10599886

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-3-[(2R,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol?
The IUPAC name of (2S,3R,4R)-3-[(2R,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol (CID 162877169) is (2S,3R,4R)-3-[(2R,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol.
What is the SMILES notation for (2S,3R,4R)-3-[(2R,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol?
The canonical SMILES for (2S,3R,4R)-3-[(2R,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol is COc1ccc([C@@H]2Oc3cc(O)cc(O)c3[C@@H](O)[C@H]2O[C@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of (2S,3R,4R)-3-[(2R,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol?
The InChIKey is QHDHDYRARXCTTI-DPKPPEFJSA-N. The full InChI is InChI=1S/C22H26O11/c1-30-11-4-2-9(3-5-11)19-21(16(27)15-12(25)6-10(24)7-14(15)31-19)33-22-18(29)17(28)20(32-22)13(26)8-23/h2-7,13,16-29H,8H2,1H3/t13-,16-,17+,18+,19+,20+,21-,22-/m1/s1.
What are the key properties of (2S,3R,4R)-3-[(2R,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol?
(2S,3R,4R)-3-[(2R,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol has a molecular weight of 466.44 g/mol, XLogP of -0.54, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-3-[(2R,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol is sourced from PubChem (CID 162877169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).