1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone

C41H46O14 — CID 134833985

IUPAC1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone
SMILESCC(=O)c1c(OCc2ccccc2)c([C@@H]2OC(CO)[C@@H](O)C(O)C2O)c(OCc2ccccc2)c([C@@H]2OC(CO)[C@@H](O)C(O)C2O)c1OCc1ccccc1
InChIInChI=1S/C41H46O14/c1-22(44)28-37(51-19-23-11-5-2-6-12-23)29(40-35(49)33(47)31(45)26(17-42)54-40)39(53-21-25-15-9-4-10-16-25)30(38(28)52-20-24-13-7-3-8-14-24)41-36(50)34(48)32(46)27(18-43)55-41/h2-16,26-27,31-36,40-43,45-50H,17-21H2,1H3/t26?,27?,31-,32-,33?,34?,35?,36?,40+,41+/m1/s1
InChIKeySJUINXKAZXUFEG-KSQBDSBPSA-N
MW762.81 g/mol
LogP1.66
Rot. Bonds14

About 1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone

1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone (PubChem CID 134833985) has the molecular formula C41H46O14 and a molecular weight of 762.81 g/mol. Its IUPAC name is 1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone
PubChem CID134833985
Molecular FormulaC41H46O14
Molecular Weight762.81 g/mol
Exact Mass762.29
IUPAC Name1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone
SMILESCC(=O)c1c(OCc2ccccc2)c([C@@H]2OC(CO)[C@@H](O)C(O)C2O)c(OCc2ccccc2)c([C@@H]2OC(CO)[C@@H](O)C(O)C2O)c1OCc1ccccc1
InChIInChI=1S/C41H46O14/c1-22(44)28-37(51-19-23-11-5-2-6-12-23)29(40-35(49)33(47)31(45)26(17-42)54-40)39(53-21-25-15-9-4-10-16-25)30(38(28)52-20-24-13-7-3-8-14-24)41-36(50)34(48)32(46)27(18-43)55-41/h2-16,26-27,31-36,40-43,45-50H,17-21H2,1H3/t26?,27?,31-,32-,33?,34?,35?,36?,40+,41+/m1/s1
InChIKeySJUINXKAZXUFEG-KSQBDSBPSA-N
XLogP1.66
TPSA225.06 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.81
LogP ≤ 51.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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Related Compounds

(Z)-3-(4-phenylmethoxyphenyl)-1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one
CID 102048643
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-phenylmethoxy-1H-pyrazole-3-carbothioamide
CID 54056045
3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one
CID 75614564
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl] acetate
CID 67926222
2-phenyl-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone
CID 162660670
2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol;methanol;pentan-2-one
CID 90877908
N-[(4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 172641817
N-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11888392
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 6540868
N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11870400

Frequently Asked Questions

What is the IUPAC name of 1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone?
The IUPAC name of 1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone (CID 134833985) is 1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone is CC(=O)c1c(OCc2ccccc2)c([C@@H]2OC(CO)[C@@H](O)C(O)C2O)c(OCc2ccccc2)c([C@@H]2OC(CO)[C@@H](O)C(O)C2O)c1OCc1ccccc1.
What is the InChIKey of 1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone?
The InChIKey is SJUINXKAZXUFEG-KSQBDSBPSA-N. The full InChI is InChI=1S/C41H46O14/c1-22(44)28-37(51-19-23-11-5-2-6-12-23)29(40-35(49)33(47)31(45)26(17-42)54-40)39(53-21-25-15-9-4-10-16-25)30(38(28)52-20-24-13-7-3-8-14-24)41-36(50)34(48)32(46)27(18-43)55-41/h2-16,26-27,31-36,40-43,45-50H,17-21H2,1H3/t26?,27?,31-,32-,33?,34?,35?,36?,40+,41+/m1/s1.
What are the key properties of 1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone?
1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone has a molecular weight of 762.81 g/mol, XLogP of 1.66, 14 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone is sourced from PubChem (CID 134833985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).