[(3S,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl] benzoate

C19H20O6 — CID 102458437

IUPAC[(3S,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl] benzoate
SMILESO=C(O[C@H]1CO[C@@H](OCc2ccccc2)[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C19H20O6/c20-16-15(25-18(22)14-9-5-2-6-10-14)12-24-19(17(16)21)23-11-13-7-3-1-4-8-13/h1-10,15-17,19-21H,11-12H2/t15-,16-,17+,19+/m0/s1
InChIKeyYLVMSZPIGARVCG-IMBTUZDBSA-N
MW344.36 g/mol
LogP1.51
Rot. Bonds5

About [(3S,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl] benzoate

[(3S,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl] benzoate (PubChem CID 102458437) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is [(3S,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl] benzoate
PubChem CID102458437
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name[(3S,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl] benzoate
SMILESO=C(O[C@H]1CO[C@@H](OCc2ccccc2)[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C19H20O6/c20-16-15(25-18(22)14-9-5-2-6-10-14)12-24-19(17(16)21)23-11-13-7-3-1-4-8-13/h1-10,15-17,19-21H,11-12H2/t15-,16-,17+,19+/m0/s1
InChIKeyYLVMSZPIGARVCG-IMBTUZDBSA-N
XLogP1.51
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3S,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl] benzoate with MolForge

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Related Compounds

[(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate
CID 45050684
(2R,3R,4S,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11253449
(2R,3S,4R,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11564962
2-(4,5-dihydroxy-6-phenylmethoxyoxan-3-yl)oxyoxane-3,4,5-triol
CID 155889463
[3,5-bis(phenylmethoxy)-2-[4,5,6-tris(phenylmethoxy)oxan-3-yl]oxyoxan-4-yl] benzoate
CID 163035565
[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
[(3R,4S,5R,6S)-4-hydroxy-5,6-dimethoxyoxan-3-yl] benzoate
CID 102458438
[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate
CID 70302229
(2S,3S,4R,5R)-5-bromo-2-phenylmethoxyoxane-3,4-diol
CID 125469481
[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
CID 10863559
[(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 135011829
[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(hydroxymethyl)benzoate
CID 58151002

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl] benzoate?
The IUPAC name of [(3S,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl] benzoate (CID 102458437) is [(3S,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(3S,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl] benzoate?
The canonical SMILES for [(3S,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl] benzoate is O=C(O[C@H]1CO[C@@H](OCc2ccccc2)[C@H](O)[C@H]1O)c1ccccc1.
What is the InChIKey of [(3S,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl] benzoate?
The InChIKey is YLVMSZPIGARVCG-IMBTUZDBSA-N. The full InChI is InChI=1S/C19H20O6/c20-16-15(25-18(22)14-9-5-2-6-10-14)12-24-19(17(16)21)23-11-13-7-3-1-4-8-13/h1-10,15-17,19-21H,11-12H2/t15-,16-,17+,19+/m0/s1.
What are the key properties of [(3S,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl] benzoate?
[(3S,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl] benzoate has a molecular weight of 344.36 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl] benzoate is sourced from PubChem (CID 102458437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).