(4aR,6R,7R,8aS)-6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-ethenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

C21H28O10 — CID 118888954

IUPAC(4aR,6R,7R,8aS)-6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-ethenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESC=Cc1ccc(C2OC[C@H]3O[C@H](O[C@@H]4C[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@H](O)C(O)[C@@H]3O2)cc1
InChIInChI=1S/C21H28O10/c1-2-10-3-5-11(6-4-10)20-27-9-14-19(31-20)17(25)18(26)21(29-14)30-15-7-12(23)16(24)13(8-22)28-15/h2-6,12-26H,1,7-9H2/t12-,13-,14-,15-,16+,17?,18-,19-,20?,21-/m1/s1
InChIKeyLCJTXQQCOSTUEX-JMLBTBOJSA-N
MW440.45 g/mol
LogP-0.96
Rot. Bonds5

About (4aR,6R,7R,8aS)-6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-ethenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

(4aR,6R,7R,8aS)-6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-ethenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 118888954) has the molecular formula C21H28O10 and a molecular weight of 440.45 g/mol. Its IUPAC name is (4aR,6R,7R,8aS)-6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-ethenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

Molecular Properties

Compound Name(4aR,6R,7R,8aS)-6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-ethenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
PubChem CID118888954
Molecular FormulaC21H28O10
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Name(4aR,6R,7R,8aS)-6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-ethenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESC=Cc1ccc(C2OC[C@H]3O[C@H](O[C@@H]4C[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@H](O)C(O)[C@@H]3O2)cc1
InChIInChI=1S/C21H28O10/c1-2-10-3-5-11(6-4-10)20-27-9-14-19(31-20)17(25)18(26)21(29-14)30-15-7-12(23)16(24)13(8-22)28-15/h2-6,12-26H,1,7-9H2/t12-,13-,14-,15-,16+,17?,18-,19-,20?,21-/m1/s1
InChIKeyLCJTXQQCOSTUEX-JMLBTBOJSA-N
XLogP-0.96
TPSA147.30 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 5-0.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (4aR,6R,7R,8aS)-6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-ethenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol 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

(4aR,6R,8aS)-6-[[(4aR,6R,7R,8R,8aS)-2-(4-ethenylphenyl)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(4-ethenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 118888928
[6-[[2-(4-ethenylphenyl)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(dimethylamino)acetate
CID 176556646
5-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-6-(hydroxymethyl)oxane-2,3,4-triol
CID 14522989
(2R,5S)-5-[[(6S,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4-triol
CID 134839377
(6R,8R,8aS)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-(4-methylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 91240292
(2R,5S)-5-[[(6S,8aS)-7,8-dihydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4-triol
CID 134839378
(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 11168312
(4aR,6S,7R,8R,8aR)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 14427003
(6S,8S,8aS)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 172641706
(2R,4aR,6R,7R,8R,8aS)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 93477372
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
(4aR,7R,8R,8aS)-2-(4-methoxyphenyl)-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 102396251

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,8aS)-6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-ethenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The IUPAC name of (4aR,6R,7R,8aS)-6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-ethenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 118888954) is (4aR,6R,7R,8aS)-6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-ethenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.
What is the SMILES notation for (4aR,6R,7R,8aS)-6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-ethenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The canonical SMILES for (4aR,6R,7R,8aS)-6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-ethenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is C=Cc1ccc(C2OC[C@H]3O[C@H](O[C@@H]4C[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@H](O)C(O)[C@@H]3O2)cc1.
What is the InChIKey of (4aR,6R,7R,8aS)-6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-ethenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The InChIKey is LCJTXQQCOSTUEX-JMLBTBOJSA-N. The full InChI is InChI=1S/C21H28O10/c1-2-10-3-5-11(6-4-10)20-27-9-14-19(31-20)17(25)18(26)21(29-14)30-15-7-12(23)16(24)13(8-22)28-15/h2-6,12-26H,1,7-9H2/t12-,13-,14-,15-,16+,17?,18-,19-,20?,21-/m1/s1.
What are the key properties of (4aR,6R,7R,8aS)-6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-ethenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
(4aR,6R,7R,8aS)-6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-ethenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 440.45 g/mol, XLogP of -0.96, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7R,8aS)-6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-ethenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 118888954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).