[(2S,3S,5R)-6-hydroxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate

C20H22O5 — CID 57333728

IUPAC[(2S,3S,5R)-6-hydroxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
SMILESC[C@@H]1OC(O)[C@H](OCc2ccccc2)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C20H22O5/c1-14-17(25-19(21)16-10-6-3-7-11-16)12-18(20(22)24-14)23-13-15-8-4-2-5-9-15/h2-11,14,17-18,20,22H,12-13H2,1H3/t14-,17-,18+,20?/m0/s1
InChIKeyRQCOTISTEUBRCC-MJRXPKLRSA-N
MW342.39 g/mol
LogP2.92
Rot. Bonds5

About [(2S,3S,5R)-6-hydroxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate

[(2S,3S,5R)-6-hydroxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate (PubChem CID 57333728) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is [(2S,3S,5R)-6-hydroxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,5R)-6-hydroxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
PubChem CID57333728
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name[(2S,3S,5R)-6-hydroxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
SMILESC[C@@H]1OC(O)[C@H](OCc2ccccc2)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C20H22O5/c1-14-17(25-19(21)16-10-6-3-7-11-16)12-18(20(22)24-14)23-13-15-8-4-2-5-9-15/h2-11,14,17-18,20,22H,12-13H2,1H3/t14-,17-,18+,20?/m0/s1
InChIKeyRQCOTISTEUBRCC-MJRXPKLRSA-N
XLogP2.92
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,3S,5S)-6-fluoro-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 10315460
[(2R,3R,4R)-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 14768720
[(3R,6R)-5-benzoyloxy-6-ethoxy-2-methyloxan-3-yl] benzoate
CID 144528494
[(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 135011829
[(3R,5R,6R)-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] acetate
CID 11132398
[(2R,3S,5R)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate
CID 10756540
[(1R,2S,3R,5S)-2,3,5-tris(phenylmethoxy)cyclohexyl] benzoate
CID 102168606
[(2R,3S,5S)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate
CID 10614063
[(2S,6S)-2,4,6-tris(phenylmethoxy)cyclohexyl] benzoate
CID 102168602
[(2S,3R,4S)-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl] benzoate
CID 67157471
[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
CID 10863559
[(2R,3S,5R)-6-hydroxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11111826

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-6-hydroxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate?
The IUPAC name of [(2S,3S,5R)-6-hydroxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate (CID 57333728) is [(2S,3S,5R)-6-hydroxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,5R)-6-hydroxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,5R)-6-hydroxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate is C[C@@H]1OC(O)[C@H](OCc2ccccc2)C[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,5R)-6-hydroxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate?
The InChIKey is RQCOTISTEUBRCC-MJRXPKLRSA-N. The full InChI is InChI=1S/C20H22O5/c1-14-17(25-19(21)16-10-6-3-7-11-16)12-18(20(22)24-14)23-13-15-8-4-2-5-9-15/h2-11,14,17-18,20,22H,12-13H2,1H3/t14-,17-,18+,20?/m0/s1.
What are the key properties of [(2S,3S,5R)-6-hydroxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate?
[(2S,3S,5R)-6-hydroxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate has a molecular weight of 342.39 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-6-hydroxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate is sourced from PubChem (CID 57333728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).