(2S,3S,4aR,6R,7R,8S,8aR)-6-(hydroxymethyl)-2-(4-methoxyphenyl)-3-methyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol

C16H22O7 — CID 163040199

IUPAC(2S,3S,4aR,6R,7R,8S,8aR)-6-(hydroxymethyl)-2-(4-methoxyphenyl)-3-methyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol
SMILESCOc1ccc([C@@H]2O[C@H]3[C@H](O[C@H]2C)O[C@H](CO)[C@H](O)[C@@H]3O)cc1
InChIInChI=1S/C16H22O7/c1-8-14(9-3-5-10(20-2)6-4-9)23-15-13(19)12(18)11(7-17)22-16(15)21-8/h3-6,8,11-19H,7H2,1-2H3/t8-,11+,12-,13-,14+,15+,16+/m0/s1
InChIKeyUSUWYXHMWYBKFQ-RJMWRMBQSA-N
MW326.35 g/mol
LogP-0.02
Rot. Bonds3

About (2S,3S,4aR,6R,7R,8S,8aR)-6-(hydroxymethyl)-2-(4-methoxyphenyl)-3-methyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol

(2S,3S,4aR,6R,7R,8S,8aR)-6-(hydroxymethyl)-2-(4-methoxyphenyl)-3-methyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol (PubChem CID 163040199) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is (2S,3S,4aR,6R,7R,8S,8aR)-6-(hydroxymethyl)-2-(4-methoxyphenyl)-3-methyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol.

Molecular Properties

Compound Name(2S,3S,4aR,6R,7R,8S,8aR)-6-(hydroxymethyl)-2-(4-methoxyphenyl)-3-methyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol
PubChem CID163040199
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Name(2S,3S,4aR,6R,7R,8S,8aR)-6-(hydroxymethyl)-2-(4-methoxyphenyl)-3-methyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol
SMILESCOc1ccc([C@@H]2O[C@H]3[C@H](O[C@H]2C)O[C@H](CO)[C@H](O)[C@@H]3O)cc1
InChIInChI=1S/C16H22O7/c1-8-14(9-3-5-10(20-2)6-4-9)23-15-13(19)12(18)11(7-17)22-16(15)21-8/h3-6,8,11-19H,7H2,1-2H3/t8-,11+,12-,13-,14+,15+,16+/m0/s1
InChIKeyUSUWYXHMWYBKFQ-RJMWRMBQSA-N
XLogP-0.02
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4aR,6R,7R,8S,8aR)-6-(hydroxymethyl)-2-(4-methoxyphenyl)-3-methyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol with MolForge

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Related Compounds

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CID 159278
Salicin
CID 439503
4-Methylumbelliferyl beta-D-glucopyranoside
CID 2733779
Coniferin
CID 5280372
Gastrodin
CID 115067
4-Methylumbelliferyl beta-D-galactopyranoside
CID 93577
methylumbelliferyl-alpha-D-mannopyranoside
CID 2733782
Dihydroconiferin
CID 14427336
Vanilloloside
CID 44577222
Thymol beta-D-glucopyranoside
CID 88687
beta-D-Glucopyranoside, 2-(hydroxymethyl)phenyl
CID 5145
Sergliflozin Etabonate
CID 9824918

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aR,6R,7R,8S,8aR)-6-(hydroxymethyl)-2-(4-methoxyphenyl)-3-methyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol?
The IUPAC name of (2S,3S,4aR,6R,7R,8S,8aR)-6-(hydroxymethyl)-2-(4-methoxyphenyl)-3-methyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol (CID 163040199) is (2S,3S,4aR,6R,7R,8S,8aR)-6-(hydroxymethyl)-2-(4-methoxyphenyl)-3-methyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol.
What is the SMILES notation for (2S,3S,4aR,6R,7R,8S,8aR)-6-(hydroxymethyl)-2-(4-methoxyphenyl)-3-methyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol?
The canonical SMILES for (2S,3S,4aR,6R,7R,8S,8aR)-6-(hydroxymethyl)-2-(4-methoxyphenyl)-3-methyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol is COc1ccc([C@@H]2O[C@H]3[C@H](O[C@H]2C)O[C@H](CO)[C@H](O)[C@@H]3O)cc1.
What is the InChIKey of (2S,3S,4aR,6R,7R,8S,8aR)-6-(hydroxymethyl)-2-(4-methoxyphenyl)-3-methyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol?
The InChIKey is USUWYXHMWYBKFQ-RJMWRMBQSA-N. The full InChI is InChI=1S/C16H22O7/c1-8-14(9-3-5-10(20-2)6-4-9)23-15-13(19)12(18)11(7-17)22-16(15)21-8/h3-6,8,11-19H,7H2,1-2H3/t8-,11+,12-,13-,14+,15+,16+/m0/s1.
What are the key properties of (2S,3S,4aR,6R,7R,8S,8aR)-6-(hydroxymethyl)-2-(4-methoxyphenyl)-3-methyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol?
(2S,3S,4aR,6R,7R,8S,8aR)-6-(hydroxymethyl)-2-(4-methoxyphenyl)-3-methyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol has a molecular weight of 326.35 g/mol, XLogP of -0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aR,6R,7R,8S,8aR)-6-(hydroxymethyl)-2-(4-methoxyphenyl)-3-methyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol is sourced from PubChem (CID 163040199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).