[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

C25H35NO12 — CID 176556646

IUPAC[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
SMILESC=Cc1ccc(C2OCC3OC(OC4OC(COC(=O)CN(C)C)C(O)C(O)C4O)C(O)C(O)C3O2)cc1
InChIInChI=1S/C25H35NO12/c1-4-12-5-7-13(8-6-12)23-34-11-15-22(37-23)19(30)21(32)25(36-15)38-24-20(31)18(29)17(28)14(35-24)10-33-16(27)9-26(2)3/h4-8,14-15,17-25,28-32H,1,9-11H2,2-3H3
InChIKeyRMAPRXBIHUFBGA-UHFFFAOYSA-N
MW541.55 g/mol
LogP-1.88
Rot. Bonds8

About [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

[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 (PubChem CID 176556646) has the molecular formula C25H35NO12 and a molecular weight of 541.55 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID176556646
Molecular FormulaC25H35NO12
Molecular Weight541.55 g/mol
Exact Mass541.22
IUPAC Name[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
SMILESC=Cc1ccc(C2OCC3OC(OC4OC(COC(=O)CN(C)C)C(O)C(O)C4O)C(O)C(O)C3O2)cc1
InChIInChI=1S/C25H35NO12/c1-4-12-5-7-13(8-6-12)23-34-11-15-22(37-23)19(30)21(32)25(36-15)38-24-20(31)18(29)17(28)14(35-24)10-33-16(27)9-26(2)3/h4-8,14-15,17-25,28-32H,1,9-11H2,2-3H3
InChIKeyRMAPRXBIHUFBGA-UHFFFAOYSA-N
XLogP-1.88
TPSA176.84 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.55
LogP ≤ 5-1.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze [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 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
(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
(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,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
(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
(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,6S,7R,8R,8aS)-7,8-dihydroxy-2-(4-methylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 4-methylbenzoate
CID 59501799
(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
(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
(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,4aR,6S,7S,8R,8aS)-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10745581
(2S,5R)-2-[[(6R,8aS)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139026189

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=Cc1ccc(C2OCC3OC(OC4OC(COC(=O)CN(C)C)C(O)C(O)C4O)C(O)C(O)C3O2)cc1.
What is the InChIKey of [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?
The InChIKey is RMAPRXBIHUFBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO12/c1-4-12-5-7-13(8-6-12)23-34-11-15-22(37-23)19(30)21(32)25(36-15)38-24-20(31)18(29)17(28)14(35-24)10-33-16(27)9-26(2)3/h4-8,14-15,17-25,28-32H,1,9-11H2,2-3H3.
What are the key properties of [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?
[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 has a molecular weight of 541.55 g/mol, XLogP of -1.88, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 176556646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).