1-[4-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]ethanone

C45H44O9 — CID 10556883

IUPAC1-[4-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]ethanone
SMILESCOc1c(C(C)=O)c(O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc2occc12
InChIInChI=1S/C45H44O9/c1-31(46)40-38(25-37-36(23-24-49-37)41(40)47-2)53-45-44(52-29-35-21-13-6-14-22-35)43(51-28-34-19-11-5-12-20-34)42(50-27-33-17-9-4-10-18-33)39(54-45)30-48-26-32-15-7-3-8-16-32/h3-25,39,42-45H,26-30H2,1-2H3/t39-,42-,43+,44-,45+/m1/s1
InChIKeyPDNRRRWYLDGXHQ-QYIQRDLJSA-N
MW728.84 g/mol
LogP8.72
Rot. Bonds17

About 1-[4-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]ethanone

1-[4-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]ethanone (PubChem CID 10556883) has the molecular formula C45H44O9 and a molecular weight of 728.84 g/mol. Its IUPAC name is 1-[4-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]ethanone
PubChem CID10556883
Molecular FormulaC45H44O9
Molecular Weight728.84 g/mol
Exact Mass728.30
IUPAC Name1-[4-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]ethanone
SMILESCOc1c(C(C)=O)c(O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc2occc12
InChIInChI=1S/C45H44O9/c1-31(46)40-38(25-37-36(23-24-49-37)41(40)47-2)53-45-44(52-29-35-21-13-6-14-22-35)43(51-28-34-19-11-5-12-20-34)42(50-27-33-17-9-4-10-18-33)39(54-45)30-48-26-32-15-7-3-8-16-32/h3-25,39,42-45H,26-30H2,1-2H3/t39-,42-,43+,44-,45+/m1/s1
InChIKeyPDNRRRWYLDGXHQ-QYIQRDLJSA-N
XLogP8.72
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.84
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[4-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]ethanone with MolForge

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Related Compounds

3,4,5-trimethoxy-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol
CID 101120435
1-[2-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-[(4-phenylphenyl)methoxymethyl]oxan-2-yl]oxyphenyl]ethanone
CID 70137852
3-[3,5-dimethoxy-4-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 54507216
(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-1-en-2-yloxyoxane
CID 11330690
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
[3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] acetate
CID 46839327
[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] hypofluorite
CID 101133508
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
CID 101497440

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]ethanone?
The IUPAC name of 1-[4-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]ethanone (CID 10556883) is 1-[4-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]ethanone.
What is the SMILES notation for 1-[4-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]ethanone?
The canonical SMILES for 1-[4-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]ethanone is COc1c(C(C)=O)c(O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc2occc12.
What is the InChIKey of 1-[4-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]ethanone?
The InChIKey is PDNRRRWYLDGXHQ-QYIQRDLJSA-N. The full InChI is InChI=1S/C45H44O9/c1-31(46)40-38(25-37-36(23-24-49-37)41(40)47-2)53-45-44(52-29-35-21-13-6-14-22-35)43(51-28-34-19-11-5-12-20-34)42(50-27-33-17-9-4-10-18-33)39(54-45)30-48-26-32-15-7-3-8-16-32/h3-25,39,42-45H,26-30H2,1-2H3/t39-,42-,43+,44-,45+/m1/s1.
What are the key properties of 1-[4-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]ethanone?
1-[4-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]ethanone has a molecular weight of 728.84 g/mol, XLogP of 8.72, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]ethanone is sourced from PubChem (CID 10556883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).