[(2R,3S,4S,5R)-5-(1,3-dioxolan-2-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl benzoate

C22H24O7 — CID 100977114

IUPAC[(2R,3S,4S,5R)-5-(1,3-dioxolan-2-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](C2OCCO2)[C@@H](O)[C@@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H24O7/c23-18-19(27-13-15-7-3-1-4-8-15)17(29-20(18)22-25-11-12-26-22)14-28-21(24)16-9-5-2-6-10-16/h1-10,17-20,22-23H,11-14H2/t17-,18+,19-,20-/m1/s1
InChIKeyRKXNCTJXIWQDTB-IYWMVGAKSA-N
MW400.43 g/mol
LogP1.93
Rot. Bonds7

About [(2R,3S,4S,5R)-5-(1,3-dioxolan-2-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl benzoate

[(2R,3S,4S,5R)-5-(1,3-dioxolan-2-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl benzoate (PubChem CID 100977114) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(1,3-dioxolan-2-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-(1,3-dioxolan-2-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl benzoate
PubChem CID100977114
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Name[(2R,3S,4S,5R)-5-(1,3-dioxolan-2-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](C2OCCO2)[C@@H](O)[C@@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H24O7/c23-18-19(27-13-15-7-3-1-4-8-15)17(29-20(18)22-25-11-12-26-22)14-28-21(24)16-9-5-2-6-10-16/h1-10,17-20,22-23H,11-14H2/t17-,18+,19-,20-/m1/s1
InChIKeyRKXNCTJXIWQDTB-IYWMVGAKSA-N
XLogP1.93
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,3S,4S,5R)-5-(1,3-dioxolan-2-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-5-(benzoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101201663
[(3S,4S,6R)-3-hydroxy-4,5,6-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 46783493
[(2R,3R,4R)-4-fluoro-5-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl benzoate
CID 129152365
[(3aR,5R,6R,7S,7aR)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 10927804
[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 11490912
[(2R,3R,4S,5R)-5-[(2S,3S,4R,5R)-5-(benzoyloxymethyl)-2-methoxy-4-phenylmethoxyoxolan-3-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 46895699
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
[(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101138475
[3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methyl benzoate
CID 14605865
[(2R,3S,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 71313933
[(2R,3S,4S,5R,6S)-3,5-dihydroxy-4-phenylmethoxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate
CID 70358741
[(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 140546070

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(1,3-dioxolan-2-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R)-5-(1,3-dioxolan-2-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl benzoate (CID 100977114) is [(2R,3S,4S,5R)-5-(1,3-dioxolan-2-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-(1,3-dioxolan-2-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R)-5-(1,3-dioxolan-2-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](C2OCCO2)[C@@H](O)[C@@H]1OCc1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R)-5-(1,3-dioxolan-2-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl benzoate?
The InChIKey is RKXNCTJXIWQDTB-IYWMVGAKSA-N. The full InChI is InChI=1S/C22H24O7/c23-18-19(27-13-15-7-3-1-4-8-15)17(29-20(18)22-25-11-12-26-22)14-28-21(24)16-9-5-2-6-10-16/h1-10,17-20,22-23H,11-14H2/t17-,18+,19-,20-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-(1,3-dioxolan-2-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl benzoate?
[(2R,3S,4S,5R)-5-(1,3-dioxolan-2-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl benzoate has a molecular weight of 400.43 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-(1,3-dioxolan-2-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 100977114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).