2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-3,5-bis(phenylmethoxy)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C48H40O12 — CID 53386436

IUPAC2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-3,5-bis(phenylmethoxy)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESO=c1c(OCc2ccccc2)c(-c2ccc3c(c2)OC(c2ccccc2)(c2ccccc2)O3)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(OCc3ccccc3)c12
InChIInChI=1S/C48H40O12/c49-26-39-41(50)43(52)44(53)47(58-39)56-34-24-37(54-27-29-13-5-1-6-14-29)40-38(25-34)57-45(46(42(40)51)55-28-30-15-7-2-8-16-30)31-21-22-35-36(23-31)60-48(59-35,32-17-9-3-10-18-32)33-19-11-4-12-20-33/h1-25,39,41,43-44,47,49-50,52-53H,26-28H2/t39-,41-,43+,44-,47-/m1/s1
InChIKeyYOCXRQLFRNYHCA-VDTRGQFKSA-N
MW808.84 g/mol
LogP6.47
Rot. Bonds12

About 2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-3,5-bis(phenylmethoxy)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-3,5-bis(phenylmethoxy)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 53386436) has the molecular formula C48H40O12 and a molecular weight of 808.84 g/mol. Its IUPAC name is 2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-3,5-bis(phenylmethoxy)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-3,5-bis(phenylmethoxy)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID53386436
Molecular FormulaC48H40O12
Molecular Weight808.84 g/mol
Exact Mass808.25
IUPAC Name2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-3,5-bis(phenylmethoxy)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESO=c1c(OCc2ccccc2)c(-c2ccc3c(c2)OC(c2ccccc2)(c2ccccc2)O3)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(OCc3ccccc3)c12
InChIInChI=1S/C48H40O12/c49-26-39-41(50)43(52)44(53)47(58-39)56-34-24-37(54-27-29-13-5-1-6-14-29)40-38(25-34)57-45(46(42(40)51)55-28-30-15-7-2-8-16-30)31-21-22-35-36(23-31)60-48(59-35,32-17-9-3-10-18-32)33-19-11-4-12-20-33/h1-25,39,41,43-44,47,49-50,52-53H,26-28H2/t39-,41-,43+,44-,47-/m1/s1
InChIKeyYOCXRQLFRNYHCA-VDTRGQFKSA-N
XLogP6.47
TPSA166.51 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.84
LogP ≤ 56.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-3,5-bis(phenylmethoxy)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 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

3,5-dimethoxy-2-[3-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 118970592
2-[2-(3,4-dihydroxyphenyl)-3-methoxy-4-oxo-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-5-yl]oxyacetic acid
CID 118970688
5-hydroxy-3-methoxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 74977993
2-(3,4-dihydroxyphenyl)-3,5-dimethoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 74978421
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
CID 10121947
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13344657
2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163105437
3,5-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162926946
3,5-dihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 73157268
2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 118970566
2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 14234930
2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 163062784

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-3,5-bis(phenylmethoxy)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The IUPAC name of 2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-3,5-bis(phenylmethoxy)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 53386436) is 2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-3,5-bis(phenylmethoxy)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-3,5-bis(phenylmethoxy)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-3,5-bis(phenylmethoxy)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is O=c1c(OCc2ccccc2)c(-c2ccc3c(c2)OC(c2ccccc2)(c2ccccc2)O3)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(OCc3ccccc3)c12.
What is the InChIKey of 2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-3,5-bis(phenylmethoxy)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The InChIKey is YOCXRQLFRNYHCA-VDTRGQFKSA-N. The full InChI is InChI=1S/C48H40O12/c49-26-39-41(50)43(52)44(53)47(58-39)56-34-24-37(54-27-29-13-5-1-6-14-29)40-38(25-34)57-45(46(42(40)51)55-28-30-15-7-2-8-16-30)31-21-22-35-36(23-31)60-48(59-35,32-17-9-3-10-18-32)33-19-11-4-12-20-33/h1-25,39,41,43-44,47,49-50,52-53H,26-28H2/t39-,41-,43+,44-,47-/m1/s1.
What are the key properties of 2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-3,5-bis(phenylmethoxy)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-3,5-bis(phenylmethoxy)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 808.84 g/mol, XLogP of 6.47, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-3,5-bis(phenylmethoxy)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 53386436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).