(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol

C21H30O12 — CID 101353499

IUPAC(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol
SMILESCOc1cc(/C=C/CO[C@@H]2O[C@H](CO[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C21H30O12/c1-29-12-7-10(4-5-11(12)23)3-2-6-30-20-19(28)17(26)16(25)14(33-20)9-31-21-18(27)15(24)13(8-22)32-21/h2-5,7,13-28H,6,8-9H2,1H3/b3-2+/t13-,14+,15-,16+,17-,18+,19+,20+,21+/m0/s1
InChIKeyXCNSBZWBRNSQTG-GCFFGYCKSA-N
MW474.46 g/mol
LogP-2.31
Rot. Bonds9

About (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol (PubChem CID 101353499) has the molecular formula C21H30O12 and a molecular weight of 474.46 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol
PubChem CID101353499
Molecular FormulaC21H30O12
Molecular Weight474.46 g/mol
Exact Mass474.17
IUPAC Name(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol
SMILESCOc1cc(/C=C/CO[C@@H]2O[C@H](CO[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C21H30O12/c1-29-12-7-10(4-5-11(12)23)3-2-6-30-20-19(28)17(26)16(25)14(33-20)9-31-21-18(27)15(24)13(8-22)32-21/h2-5,7,13-28H,6,8-9H2,1H3/b3-2+/t13-,14+,15-,16+,17-,18+,19+,20+,21+/m0/s1
InChIKeyXCNSBZWBRNSQTG-GCFFGYCKSA-N
XLogP-2.31
TPSA187.76 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500474.46
LogP ≤ 5-2.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol with MolForge

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Launch Full Analysis

Related Compounds

2-(hydroxymethyl)-6-[3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]oxane-3,4,5-triol
CID 162866219
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 132533079
(2R,3R,4S,5S,6R)-2-[(Z)-3-[4-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101352927
2-[4-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]ethyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162965313
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 132533080
(1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]hepta-1,4,6-trien-3-one
CID 90658969
2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 56670901
2-[3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 75212561
(2R,3R,4S,5R,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163001697
(2R,3R,4S,5S,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol
CID 162923233
3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile
CID 20979867
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol
CID 10427460

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol (CID 101353499) is (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol is COc1cc(/C=C/CO[C@@H]2O[C@H](CO[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol?
The InChIKey is XCNSBZWBRNSQTG-GCFFGYCKSA-N. The full InChI is InChI=1S/C21H30O12/c1-29-12-7-10(4-5-11(12)23)3-2-6-30-20-19(28)17(26)16(25)14(33-20)9-31-21-18(27)15(24)13(8-22)32-21/h2-5,7,13-28H,6,8-9H2,1H3/b3-2+/t13-,14+,15-,16+,17-,18+,19+,20+,21+/m0/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol has a molecular weight of 474.46 g/mol, XLogP of -2.31, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol is sourced from PubChem (CID 101353499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).