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

C45H46O10 — CID 54507216

IUPAC3-[3,5-dimethoxy-4-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc(OC)c1O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C45H46O10/c1-48-37-25-36(23-24-40(46)47)26-38(49-2)41(37)55-45-44(53-30-35-21-13-6-14-22-35)43(52-29-34-19-11-5-12-20-34)42(51-28-33-17-9-4-10-18-33)39(54-45)31-50-27-32-15-7-3-8-16-32/h3-26,39,42-45H,27-31H2,1-2H3,(H,46,47)/t39-,42-,43+,44+,45-/m1/s1
InChIKeyYGOGYNJWCVGFCQ-KXOFEISSSA-N
MW746.85 g/mol
LogP7.88
Rot. Bonds19

About 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

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 (PubChem CID 54507216) has the molecular formula C45H46O10 and a molecular weight of 746.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[3,5-dimethoxy-4-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
PubChem CID54507216
Molecular FormulaC45H46O10
Molecular Weight746.85 g/mol
Exact Mass746.31
IUPAC Name3-[3,5-dimethoxy-4-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc(OC)c1O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C45H46O10/c1-48-37-25-36(23-24-40(46)47)26-38(49-2)41(37)55-45-44(53-30-35-21-13-6-14-22-35)43(52-29-34-19-11-5-12-20-34)42(51-28-33-17-9-4-10-18-33)39(54-45)31-50-27-32-15-7-3-8-16-32/h3-26,39,42-45H,27-31H2,1-2H3,(H,46,47)/t39-,42-,43+,44+,45-/m1/s1
InChIKeyYGOGYNJWCVGFCQ-KXOFEISSSA-N
XLogP7.88
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.85
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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
[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] hypofluorite
CID 101133508
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
3,4,5-trimethoxy-2-[(2R,3S,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol
CID 101084343
(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
methyl (E)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyprop-2-enoate
CID 100933134
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
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
[(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
(2S,3S,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 101466652

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C=CC(=O)O)cc(OC)c1O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is YGOGYNJWCVGFCQ-KXOFEISSSA-N. The full InChI is InChI=1S/C45H46O10/c1-48-37-25-36(23-24-40(46)47)26-38(49-2)41(37)55-45-44(53-30-35-21-13-6-14-22-35)43(52-29-34-19-11-5-12-20-34)42(51-28-33-17-9-4-10-18-33)39(54-45)31-50-27-32-15-7-3-8-16-32/h3-26,39,42-45H,27-31H2,1-2H3,(H,46,47)/t39-,42-,43+,44+,45-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 746.85 g/mol, XLogP of 7.88, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54507216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).