(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

C22H32O13 — CID 162923233

IUPAC(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
SMILESCOc1cc(C=CCO[C@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H](O)[C@@H]2O)cc(OC)c1O
InChIInChI=1S/C22H32O13/c1-30-12-6-11(7-13(31-2)15(12)24)4-3-5-32-20-18(27)17(26)16(25)14(35-20)8-33-21-19(28)22(29,9-23)10-34-21/h3-4,6-7,14,16-21,23-29H,5,8-10H2,1-2H3/t14-,16+,17+,18+,19+,20+,21-,22-/m1/s1
InChIKeyAZWYALFKHJLDEH-YXNKXFRKSA-N
MW504.49 g/mol
LogP-2.30
Rot. Bonds10

About (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

(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 (PubChem CID 162923233) has the molecular formula C22H32O13 and a molecular weight of 504.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162923233
Molecular FormulaC22H32O13
Molecular Weight504.49 g/mol
Exact Mass504.18
IUPAC Name(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
SMILESCOc1cc(C=CCO[C@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H](O)[C@@H]2O)cc(OC)c1O
InChIInChI=1S/C22H32O13/c1-30-12-6-11(7-13(31-2)15(12)24)4-3-5-32-20-18(27)17(26)16(25)14(35-20)8-33-21-19(28)22(29,9-23)10-34-21/h3-4,6-7,14,16-21,23-29H,5,8-10H2,1-2H3/t14-,16+,17+,18+,19+,20+,21-,22-/m1/s1
InChIKeyAZWYALFKHJLDEH-YXNKXFRKSA-N
XLogP-2.30
TPSA196.99 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 5-2.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze (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 with MolForge

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Related Compounds

(2R,3S,4R,5R,6S)-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-hydroxy-3,5-dimethoxyphenoxy)oxane-3,4,5-triol
CID 23304284
(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
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 101252067
(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 637312
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,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(4-methoxyphenyl)methoxy]oxane-3,4,5-triol
CID 102287979
3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoic acid
CID 162932254
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-methylpent-3-enoxy)oxane-3,4,5-triol
CID 10596789
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
7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-6-methoxychromen-2-one
CID 162999203
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-6-methoxychromen-2-one
CID 162999204
[4,5-dihydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methoxy]oxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 74327017

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(C=CCO[C@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H](O)[C@@H]2O)cc(OC)c1O.
What is the InChIKey of (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?
The InChIKey is AZWYALFKHJLDEH-YXNKXFRKSA-N. The full InChI is InChI=1S/C22H32O13/c1-30-12-6-11(7-13(31-2)15(12)24)4-3-5-32-20-18(27)17(26)16(25)14(35-20)8-33-21-19(28)22(29,9-23)10-34-21/h3-4,6-7,14,16-21,23-29H,5,8-10H2,1-2H3/t14-,16+,17+,18+,19+,20+,21-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 504.49 g/mol, XLogP of -2.30, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162923233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).