methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(3,5-dihydroxy-4-oxo-7-phenylmethoxychromen-2-yl)-2-phenylmethoxyphenoxy]oxane-2-carboxylate

C42H38O16 — CID 11571404

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(3,5-dihydroxy-4-oxo-7-phenylmethoxychromen-2-yl)-2-phenylmethoxyphenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2cc(-c3oc4cc(OCc5ccccc5)cc(O)c4c(=O)c3O)ccc2OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C42H38O16/c1-22(43)53-37-38(54-23(2)44)40(55-24(3)45)42(58-39(37)41(49)50-4)57-31-17-27(15-16-30(31)52-21-26-13-9-6-10-14-26)36-35(48)34(47)33-29(46)18-28(19-32(33)56-36)51-20-25-11-7-5-8-12-25/h5-19,37-40,42,46,48H,20-21H2,1-4H3/t37-,38-,39-,40+,42+/m0/s1
InChIKeyUYQOTRNLHSBZTP-NBXDISJVSA-N
MW798.75 g/mol
LogP5.10
Rot. Bonds13

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(3,5-dihydroxy-4-oxo-7-phenylmethoxychromen-2-yl)-2-phenylmethoxyphenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(3,5-dihydroxy-4-oxo-7-phenylmethoxychromen-2-yl)-2-phenylmethoxyphenoxy]oxane-2-carboxylate (PubChem CID 11571404) has the molecular formula C42H38O16 and a molecular weight of 798.75 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(3,5-dihydroxy-4-oxo-7-phenylmethoxychromen-2-yl)-2-phenylmethoxyphenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(3,5-dihydroxy-4-oxo-7-phenylmethoxychromen-2-yl)-2-phenylmethoxyphenoxy]oxane-2-carboxylate
PubChem CID11571404
Molecular FormulaC42H38O16
Molecular Weight798.75 g/mol
Exact Mass798.22
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(3,5-dihydroxy-4-oxo-7-phenylmethoxychromen-2-yl)-2-phenylmethoxyphenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2cc(-c3oc4cc(OCc5ccccc5)cc(O)c4c(=O)c3O)ccc2OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C42H38O16/c1-22(43)53-37-38(54-23(2)44)40(55-24(3)45)42(58-39(37)41(49)50-4)57-31-17-27(15-16-30(31)52-21-26-13-9-6-10-14-26)36-35(48)34(47)33-29(46)18-28(19-32(33)56-36)51-20-25-11-7-5-8-12-25/h5-19,37-40,42,46,48H,20-21H2,1-4H3/t37-,38-,39-,40+,42+/m0/s1
InChIKeyUYQOTRNLHSBZTP-NBXDISJVSA-N
XLogP5.10
TPSA212.79 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.75
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(3,5-dihydroxy-4-oxo-7-phenylmethoxychromen-2-yl)-2-phenylmethoxyphenoxy]oxane-2-carboxylate with MolForge

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Related Compounds

3,5-dihydroxy-7-phenylmethoxy-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 12775837
2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
CID 11181398
[2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] methanesulfonate
CID 11607081
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxychromen-3-yl]phenoxy]oxane-2-carboxylate
CID 171380612
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-hydroxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 162776554
2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-7-phenylmethoxy-3-propoxychromen-4-one
CID 145041816
[(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-2-methyl-6-[4-oxo-5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxyoxan-3-yl] acetate
CID 11989249
2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-3-(2-methylpropoxy)-7-phenylmethoxychromen-4-one
CID 145041831
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 163851383
5-hydroxy-3-methoxy-7-phenylmethoxy-2-[3,4,5-tris(phenylmethoxy)phenyl]chromen-4-one
CID 142688399
methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 170180708
[(3S,4S,5R,6R)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[5,7-dihydroxy-4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxy-2-methyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl] acetate
CID 52951314

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(3,5-dihydroxy-4-oxo-7-phenylmethoxychromen-2-yl)-2-phenylmethoxyphenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(3,5-dihydroxy-4-oxo-7-phenylmethoxychromen-2-yl)-2-phenylmethoxyphenoxy]oxane-2-carboxylate (CID 11571404) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(3,5-dihydroxy-4-oxo-7-phenylmethoxychromen-2-yl)-2-phenylmethoxyphenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(3,5-dihydroxy-4-oxo-7-phenylmethoxychromen-2-yl)-2-phenylmethoxyphenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(3,5-dihydroxy-4-oxo-7-phenylmethoxychromen-2-yl)-2-phenylmethoxyphenoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2cc(-c3oc4cc(OCc5ccccc5)cc(O)c4c(=O)c3O)ccc2OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(3,5-dihydroxy-4-oxo-7-phenylmethoxychromen-2-yl)-2-phenylmethoxyphenoxy]oxane-2-carboxylate?
The InChIKey is UYQOTRNLHSBZTP-NBXDISJVSA-N. The full InChI is InChI=1S/C42H38O16/c1-22(43)53-37-38(54-23(2)44)40(55-24(3)45)42(58-39(37)41(49)50-4)57-31-17-27(15-16-30(31)52-21-26-13-9-6-10-14-26)36-35(48)34(47)33-29(46)18-28(19-32(33)56-36)51-20-25-11-7-5-8-12-25/h5-19,37-40,42,46,48H,20-21H2,1-4H3/t37-,38-,39-,40+,42+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(3,5-dihydroxy-4-oxo-7-phenylmethoxychromen-2-yl)-2-phenylmethoxyphenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(3,5-dihydroxy-4-oxo-7-phenylmethoxychromen-2-yl)-2-phenylmethoxyphenoxy]oxane-2-carboxylate has a molecular weight of 798.75 g/mol, XLogP of 5.10, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(3,5-dihydroxy-4-oxo-7-phenylmethoxychromen-2-yl)-2-phenylmethoxyphenoxy]oxane-2-carboxylate is sourced from PubChem (CID 11571404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).