(4aR,6S,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

C14H18O8 — CID 22844555

IUPAC(4aR,6S,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCO[C@H]1O[C@@H]2COC(c3ccc(O)c(O)c3)O[C@@H]2[C@H](O)[C@H]1O
InChIInChI=1S/C14H18O8/c1-19-14-11(18)10(17)12-9(21-14)5-20-13(22-12)6-2-3-7(15)8(16)4-6/h2-4,9-18H,5H2,1H3/t9-,10-,11-,12+,13?,14+/m1/s1
InChIKeyUFUHNUUFPUIUSL-CQMHSGHYSA-N
MW314.29 g/mol
LogP-0.40
Rot. Bonds2

About (4aR,6S,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

(4aR,6S,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 22844555) has the molecular formula C14H18O8 and a molecular weight of 314.29 g/mol. Its IUPAC name is (4aR,6S,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

Molecular Properties

Compound Name(4aR,6S,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
PubChem CID22844555
Molecular FormulaC14H18O8
Molecular Weight314.29 g/mol
Exact Mass314.10
IUPAC Name(4aR,6S,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCO[C@H]1O[C@@H]2COC(c3ccc(O)c(O)c3)O[C@@H]2[C@H](O)[C@H]1O
InChIInChI=1S/C14H18O8/c1-19-14-11(18)10(17)12-9(21-14)5-20-13(22-12)6-2-3-7(15)8(16)4-6/h2-4,9-18H,5H2,1H3/t9-,10-,11-,12+,13?,14+/m1/s1
InChIKeyUFUHNUUFPUIUSL-CQMHSGHYSA-N
XLogP-0.40
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (4aR,6S,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol with MolForge

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Related Compounds

(4aR,6R,7R,8R,8aS)-6-methoxy-2-naphthalen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 101384545
(2R,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 906007
(2S,4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 86316912
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10468969
(2R,4aR,6S,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 643246
4-[(6R,7R,8R)-7,8-dihydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]benzaldehyde
CID 102174408
(2S,4aR,6S,7R,8R,8aR)-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 101080976
(2R,4aR,6S,7S,8R,8aS)-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 11056504
[4-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-2-benzoyloxyphenyl] benzoate
CID 22844553
(4aR,6S,7R,8R,8aR)-6-methoxy-2-(2,3,4,5,6-pentafluorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 101272898
2-(furan-2-yl)-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 6421742
6-methoxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 20680284

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The IUPAC name of (4aR,6S,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 22844555) is (4aR,6S,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.
What is the SMILES notation for (4aR,6S,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The canonical SMILES for (4aR,6S,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is CO[C@H]1O[C@@H]2COC(c3ccc(O)c(O)c3)O[C@@H]2[C@H](O)[C@H]1O.
What is the InChIKey of (4aR,6S,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The InChIKey is UFUHNUUFPUIUSL-CQMHSGHYSA-N. The full InChI is InChI=1S/C14H18O8/c1-19-14-11(18)10(17)12-9(21-14)5-20-13(22-12)6-2-3-7(15)8(16)4-6/h2-4,9-18H,5H2,1H3/t9-,10-,11-,12+,13?,14+/m1/s1.
What are the key properties of (4aR,6S,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
(4aR,6S,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 314.29 g/mol, XLogP of -0.40, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 22844555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).