(2R,3R,4R,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C15H22O8 — CID 11992825

IUPAC(2R,3R,4R,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(C(O)C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C15H22O8/c1-22-10-4-7(2-3-8(10)17)9(18)5-11-13(19)15(21)14(20)12(6-16)23-11/h2-4,9,11-21H,5-6H2,1H3/t9?,11-,12-,13+,14-,15-/m1/s1
InChIKeyZDNPBBJWQSIVSY-UPRNZLQGSA-N
MW330.33 g/mol
LogP-1.33
Rot. Bonds5

About (2R,3R,4R,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4R,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 11992825) has the molecular formula C15H22O8 and a molecular weight of 330.33 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID11992825
Molecular FormulaC15H22O8
Molecular Weight330.33 g/mol
Exact Mass330.13
IUPAC Name(2R,3R,4R,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(C(O)C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C15H22O8/c1-22-10-4-7(2-3-8(10)17)9(18)5-11-13(19)15(21)14(20)12(6-16)23-11/h2-4,9,11-21H,5-6H2,1H3/t9?,11-,12-,13+,14-,15-/m1/s1
InChIKeyZDNPBBJWQSIVSY-UPRNZLQGSA-N
XLogP-1.33
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.33
LogP ≤ 5-1.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4R,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4S,5R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-3,4,5-triol
CID 11993025
(2R,3R,4S,5S,6R)-2-[(1S,2R)-2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162867745
(2R,3R,4S,5S,6R)-2-[(1R,2S)-2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162867744
(3R,4S,5S)-3-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-2,4,5-triol
CID 25116583
(2R,3R,4aR,6R,7S,8S,8aR)-2-(4-hydroxy-3-methoxyphenyl)-3,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol
CID 162884808
3-(4-hydroxy-3-methoxyphenyl)-2,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol
CID 163080512
(2R,3S,4S,5R,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124934378
(2R,3R,4S,5S,6R)-2-[(2R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91302035
(2R,3R,4S,5S,6R)-2-[2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24835892
(2S,3R,4S,5S,6R)-2-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45359589
(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101497659
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 11992825) is (2R,3R,4R,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(C(O)C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O.
What is the InChIKey of (2R,3R,4R,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ZDNPBBJWQSIVSY-UPRNZLQGSA-N. The full InChI is InChI=1S/C15H22O8/c1-22-10-4-7(2-3-8(10)17)9(18)5-11-13(19)15(21)14(20)12(6-16)23-11/h2-4,9,11-21H,5-6H2,1H3/t9?,11-,12-,13+,14-,15-/m1/s1.
What are the key properties of (2R,3R,4R,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4R,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 330.33 g/mol, XLogP of -1.33, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11992825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).