methyl 2-O-benzyl-4,6-O-(4-methoxybenzylidene)hexopyranosid-3-ulose

C22H24O7 — CID 4561528

IUPAC6-methoxy-2-(4-methoxyphenyl)-7-phenylmethoxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
SMILESCOC1C(C(=O)C2C(O1)COC(O2)C3=CC=C(C=C3)OC)OCC4=CC=CC=C4
InChIInChI=1S/C22H24O7/c1-24-16-10-8-15(9-11-16)21-27-13-17-19(29-21)18(23)20(22(25-2)28-17)26-12-14-6-4-3-5-7-14/h3-11,17,19-22H,12-13H2,1-2H3
InChIKeyVQDQWTWFTKEJMK-UHFFFAOYSA-N
MW400.40 g/mol
LogP2.30
Rot. Bonds6

About methyl 2-O-benzyl-4,6-O-(4-methoxybenzylidene)hexopyranosid-3-ulose

methyl 2-O-benzyl-4,6-O-(4-methoxybenzylidene)hexopyranosid-3-ulose (PubChem CID 4561528) has the molecular formula C22H24O7 and a molecular weight of 400.40 g/mol. Its IUPAC name is 6-methoxy-2-(4-methoxyphenyl)-7-phenylmethoxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one.

Molecular Properties

Compound Namemethyl 2-O-benzyl-4,6-O-(4-methoxybenzylidene)hexopyranosid-3-ulose
PubChem CID4561528
Molecular FormulaC22H24O7
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name6-methoxy-2-(4-methoxyphenyl)-7-phenylmethoxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
SMILESCOC1C(C(=O)C2C(O1)COC(O2)C3=CC=C(C=C3)OC)OCC4=CC=CC=C4
InChIInChI=1S/C22H24O7/c1-24-16-10-8-15(9-11-16)21-27-13-17-19(29-21)18(23)20(22(25-2)28-17)26-12-14-6-4-3-5-7-14/h3-11,17,19-22H,12-13H2,1-2H3
InChIKeyVQDQWTWFTKEJMK-UHFFFAOYSA-N
XLogP2.30
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity527

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-O-benzyl-4,6-O-(4-methoxybenzylidene)hexopyranosid-3-ulose with MolForge

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Related Compounds

Mls003107267
CID 320172
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methyl acetate
CID 145961229
(2S,3S,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxane-2-carbaldehyde
CID 11757880
(2R,4aR,6S,7R,8R,8aR)-8-heptoxy-2-(4-methoxyphenyl)-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 44385656
(2R,4aR,6S,7R,8S,8aR)-8-heptoxy-2-(4-methoxyphenyl)-6,7-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 44385975
(2R,3R,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-2-(2-methylprop-1-enyl)-5,6-bis(phenylmethoxy)oxane
CID 44386031
(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-2-(4-methoxyphenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 44408897
DIENESTROL_met008
CID 171114915
DIETHYLSTILBESTROL_met007
CID 171114919
[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-acetyloxy-3-hydroxy-3-methylbutanoate
CID 163010536
methyl 2-O-benzyl-4,6-O-(4-methoxybenzylidene)hexopyranoside
CID 3889081
dimethyl (4R,5R)-2-(4-methoxyphenyl)-1,3-dioxolane-4,5-dicarboxylate
CID 11748463

Frequently Asked Questions

What is the IUPAC name of methyl 2-O-benzyl-4,6-O-(4-methoxybenzylidene)hexopyranosid-3-ulose?
The IUPAC name of methyl 2-O-benzyl-4,6-O-(4-methoxybenzylidene)hexopyranosid-3-ulose (CID 4561528) is 6-methoxy-2-(4-methoxyphenyl)-7-phenylmethoxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one.
What is the SMILES notation for methyl 2-O-benzyl-4,6-O-(4-methoxybenzylidene)hexopyranosid-3-ulose?
The canonical SMILES for methyl 2-O-benzyl-4,6-O-(4-methoxybenzylidene)hexopyranosid-3-ulose is COC1C(C(=O)C2C(O1)COC(O2)C3=CC=C(C=C3)OC)OCC4=CC=CC=C4.
What is the InChIKey of methyl 2-O-benzyl-4,6-O-(4-methoxybenzylidene)hexopyranosid-3-ulose?
The InChIKey is VQDQWTWFTKEJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O7/c1-24-16-10-8-15(9-11-16)21-27-13-17-19(29-21)18(23)20(22(25-2)28-17)26-12-14-6-4-3-5-7-14/h3-11,17,19-22H,12-13H2,1-2H3.
What are the key properties of methyl 2-O-benzyl-4,6-O-(4-methoxybenzylidene)hexopyranosid-3-ulose?
methyl 2-O-benzyl-4,6-O-(4-methoxybenzylidene)hexopyranosid-3-ulose has a molecular weight of 400.40 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-O-benzyl-4,6-O-(4-methoxybenzylidene)hexopyranosid-3-ulose is sourced from PubChem (CID 4561528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).