[(2R,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzoate

C27H28O6 — CID 171123801

IUPAC[(2R,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H]2[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H]2O)cc1
InChIInChI=1S/C27H28O6/c1-19-12-14-22(15-13-19)26(28)33-25-24(31-17-21-10-6-3-7-11-21)23(32-27(25)29)18-30-16-20-8-4-2-5-9-20/h2-15,23-25,27,29H,16-18H2,1H3/t23-,24-,25+,27-/m1/s1
InChIKeyIKIJDIYJHKUAOL-HIQYAUPDSA-N
MW448.52 g/mol
LogP4.04
Rot. Bonds9

About [(2R,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzoate

[(2R,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzoate (PubChem CID 171123801) has the molecular formula C27H28O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzoate
PubChem CID171123801
Molecular FormulaC27H28O6
Molecular Weight448.52 g/mol
Exact Mass448.19
IUPAC Name[(2R,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H]2[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H]2O)cc1
InChIInChI=1S/C27H28O6/c1-19-12-14-22(15-13-19)26(28)33-25-24(31-17-21-10-6-3-7-11-21)23(32-27(25)29)18-30-16-20-8-4-2-5-9-20/h2-15,23-25,27,29H,16-18H2,1H3/t23-,24-,25+,27-/m1/s1
InChIKeyIKIJDIYJHKUAOL-HIQYAUPDSA-N
XLogP4.04
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzoate with MolForge

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Related Compounds

[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 102191021
[(2S,3S,4S,5R,6S)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 129034510
(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
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
[2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate
CID 171122808
[(2S,3S,4R,5R,6R)-5-acetyloxy-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] 4-methylbenzoate
CID 171124235
[4-benzoyloxy-5-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 171124322
[(2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 16748763
[(2R,3R,4R)-3-fluoro-5-hydroxy-4-phenylmethoxyoxolan-2-yl]methyl 4-methylbenzoate
CID 171125171
[(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
(2S,3R,4S,5R,6R)-4-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 70185855

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzoate?
The IUPAC name of [(2R,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzoate (CID 171123801) is [(2R,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzoate?
The canonical SMILES for [(2R,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzoate is Cc1ccc(C(=O)O[C@H]2[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H]2O)cc1.
What is the InChIKey of [(2R,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzoate?
The InChIKey is IKIJDIYJHKUAOL-HIQYAUPDSA-N. The full InChI is InChI=1S/C27H28O6/c1-19-12-14-22(15-13-19)26(28)33-25-24(31-17-21-10-6-3-7-11-21)23(32-27(25)29)18-30-16-20-8-4-2-5-9-20/h2-15,23-25,27,29H,16-18H2,1H3/t23-,24-,25+,27-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzoate?
[(2R,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzoate has a molecular weight of 448.52 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzoate is sourced from PubChem (CID 171123801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).