[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate

C27H28O7 — CID 102191021

IUPAC[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
SMILESO=C(O[C@H]1[C@H](O)[C@@H](COCc2ccccc2)O[C@H](O)[C@@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C27H28O7/c28-23-22(18-31-16-19-10-4-1-5-11-19)33-27(30)25(32-17-20-12-6-2-7-13-20)24(23)34-26(29)21-14-8-3-9-15-21/h1-15,22-25,27-28,30H,16-18H2/t22-,23-,24+,25-,27+/m1/s1
InChIKeyFBGIZFMPHMHOBR-NUPXYHBHSA-N
MW464.51 g/mol
LogP3.09
Rot. Bonds9

About [(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate

[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate (PubChem CID 102191021) has the molecular formula C27H28O7 and a molecular weight of 464.51 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
PubChem CID102191021
Molecular FormulaC27H28O7
Molecular Weight464.51 g/mol
Exact Mass464.18
IUPAC Name[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
SMILESO=C(O[C@H]1[C@H](O)[C@@H](COCc2ccccc2)O[C@H](O)[C@@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C27H28O7/c28-23-22(18-31-16-19-10-4-1-5-11-19)33-27(30)25(32-17-20-12-6-2-7-13-20)24(23)34-26(29)21-14-8-3-9-15-21/h1-15,22-25,27-28,30H,16-18H2/t22-,23-,24+,25-,27+/m1/s1
InChIKeyFBGIZFMPHMHOBR-NUPXYHBHSA-N
XLogP3.09
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate with MolForge

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Related Compounds

[2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate
CID 171122808
[(2R,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzoate
CID 171123801
[(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate
CID 11249893
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
[(2R,3S,4S,5S,6R)-3,5-dibenzoyloxy-4-hydroxy-6-[(2S,3S,4S,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 90897429
[(2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 16748763
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methyl benzoate
CID 56619465
[(2R,3R,4S,5S,6R)-5-hydroxy-2-octoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 101468827
[5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-(4-phenylphenoxy)oxan-4-yl] benzoate
CID 123417894
[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
CID 10863559

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate?
The IUPAC name of [(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate (CID 102191021) is [(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate is O=C(O[C@H]1[C@H](O)[C@@H](COCc2ccccc2)O[C@H](O)[C@@H]1OCc1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate?
The InChIKey is FBGIZFMPHMHOBR-NUPXYHBHSA-N. The full InChI is InChI=1S/C27H28O7/c28-23-22(18-31-16-19-10-4-1-5-11-19)33-27(30)25(32-17-20-12-6-2-7-13-20)24(23)34-26(29)21-14-8-3-9-15-21/h1-15,22-25,27-28,30H,16-18H2/t22-,23-,24+,25-,27+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate?
[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate has a molecular weight of 464.51 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate is sourced from PubChem (CID 102191021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).