(2R,3S,4aR,6S,7S,8S,8aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol

C17H24O10 — CID 163014909

IUPAC(2R,3S,4aR,6S,7S,8S,8aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol
SMILESCOc1cc([C@@H]2O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]2CO)cc(OC)c1O
InChIInChI=1S/C17H24O10/c1-23-8-3-7(4-9(24-2)12(8)20)15-11(6-19)25-16-14(22)13(21)10(5-18)26-17(16)27-15/h3-4,10-11,13-22H,5-6H2,1-2H3/t10-,11+,13+,14-,15-,16+,17-/m0/s1
InChIKeyUYXZFQQYRZUIEJ-TWTKIZESSA-N
MW388.37 g/mol
LogP-1.33
Rot. Bonds5

About (2R,3S,4aR,6S,7S,8S,8aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol

(2R,3S,4aR,6S,7S,8S,8aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol (PubChem CID 163014909) has the molecular formula C17H24O10 and a molecular weight of 388.37 g/mol. Its IUPAC name is (2R,3S,4aR,6S,7S,8S,8aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol.

Molecular Properties

Compound Name(2R,3S,4aR,6S,7S,8S,8aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol
PubChem CID163014909
Molecular FormulaC17H24O10
Molecular Weight388.37 g/mol
Exact Mass388.14
IUPAC Name(2R,3S,4aR,6S,7S,8S,8aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol
SMILESCOc1cc([C@@H]2O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]2CO)cc(OC)c1O
InChIInChI=1S/C17H24O10/c1-23-8-3-7(4-9(24-2)12(8)20)15-11(6-19)25-16-14(22)13(21)10(5-18)26-17(16)27-15/h3-4,10-11,13-22H,5-6H2,1-2H3/t10-,11+,13+,14-,15-,16+,17-/m0/s1
InChIKeyUYXZFQQYRZUIEJ-TWTKIZESSA-N
XLogP-1.33
TPSA147.30 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 5-1.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2R,3S,4aR,6S,7S,8S,8aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4aR,6S,7S,8S,8aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol?
The IUPAC name of (2R,3S,4aR,6S,7S,8S,8aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol (CID 163014909) is (2R,3S,4aR,6S,7S,8S,8aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol.
What is the SMILES notation for (2R,3S,4aR,6S,7S,8S,8aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol?
The canonical SMILES for (2R,3S,4aR,6S,7S,8S,8aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol is COc1cc([C@@H]2O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]2CO)cc(OC)c1O.
What is the InChIKey of (2R,3S,4aR,6S,7S,8S,8aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol?
The InChIKey is UYXZFQQYRZUIEJ-TWTKIZESSA-N. The full InChI is InChI=1S/C17H24O10/c1-23-8-3-7(4-9(24-2)12(8)20)15-11(6-19)25-16-14(22)13(21)10(5-18)26-17(16)27-15/h3-4,10-11,13-22H,5-6H2,1-2H3/t10-,11+,13+,14-,15-,16+,17-/m0/s1.
What are the key properties of (2R,3S,4aR,6S,7S,8S,8aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol?
(2R,3S,4aR,6S,7S,8S,8aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol has a molecular weight of 388.37 g/mol, XLogP of -1.33, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4aR,6S,7S,8S,8aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol is sourced from PubChem (CID 163014909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).