[(4S,6S)-4-hydroxy-6-phenyloxan-2-yl] acetate

C13H16O4 — CID 134833790

IUPAC[(4S,6S)-4-hydroxy-6-phenyloxan-2-yl] acetate
SMILESCC(=O)OC1C[C@@H](O)C[C@@H](c2ccccc2)O1
InChIInChI=1S/C13H16O4/c1-9(14)16-13-8-11(15)7-12(17-13)10-5-3-2-4-6-10/h2-6,11-13,15H,7-8H2,1H3/t11-,12-,13?/m0/s1
InChIKeyHOFNAKIBJVPQLQ-VYAYZGMFSA-N
MW236.27 g/mol
LogP1.79
Rot. Bonds2

About [(4S,6S)-4-hydroxy-6-phenyloxan-2-yl] acetate

[(4S,6S)-4-hydroxy-6-phenyloxan-2-yl] acetate (PubChem CID 134833790) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is [(4S,6S)-4-hydroxy-6-phenyloxan-2-yl] acetate.

Molecular Properties

Compound Name[(4S,6S)-4-hydroxy-6-phenyloxan-2-yl] acetate
PubChem CID134833790
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name[(4S,6S)-4-hydroxy-6-phenyloxan-2-yl] acetate
SMILESCC(=O)OC1C[C@@H](O)C[C@@H](c2ccccc2)O1
InChIInChI=1S/C13H16O4/c1-9(14)16-13-8-11(15)7-12(17-13)10-5-3-2-4-6-10/h2-6,11-13,15H,7-8H2,1H3/t11-,12-,13?/m0/s1
InChIKeyHOFNAKIBJVPQLQ-VYAYZGMFSA-N
XLogP1.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-phenyloxolan-2-yl) acetate
CID 121009133
[(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate
CID 10039969
[(3R,5R)-5-phenyloxolan-3-yl] acetate
CID 90478074
(2S,4S,6S)-2-methyl-6-phenyloxan-4-ol
CID 134981811
[(3R,5R)-2-methyl-3-phenyl-1,2-oxazolidin-5-yl] acetate
CID 15693091
[(3R,5S)-2-methyl-3-phenyl-1,2-oxazolidin-5-yl] acetate
CID 15693090
ethyl 2-[(2S,4S,6R)-4-hydroxy-6-phenyloxan-2-yl]acetate
CID 101247662
4-phenyloxetane-2-carboxylic acid
CID 20744932
methyl 3-(4-acetyloxy-6-phenyloxan-2-yl)benzoate
CID 121302378
(2S,4R,6R)-2-(4-bromophenyl)-6-phenyloxan-4-ol
CID 101086395
(3S,5R)-5-phenyloxolan-3-ol
CID 97052112
[(1S,2S,5S,6R)-6-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate
CID 11149221

Frequently Asked Questions

What is the IUPAC name of [(4S,6S)-4-hydroxy-6-phenyloxan-2-yl] acetate?
The IUPAC name of [(4S,6S)-4-hydroxy-6-phenyloxan-2-yl] acetate (CID 134833790) is [(4S,6S)-4-hydroxy-6-phenyloxan-2-yl] acetate.
What is the SMILES notation for [(4S,6S)-4-hydroxy-6-phenyloxan-2-yl] acetate?
The canonical SMILES for [(4S,6S)-4-hydroxy-6-phenyloxan-2-yl] acetate is CC(=O)OC1C[C@@H](O)C[C@@H](c2ccccc2)O1.
What is the InChIKey of [(4S,6S)-4-hydroxy-6-phenyloxan-2-yl] acetate?
The InChIKey is HOFNAKIBJVPQLQ-VYAYZGMFSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(14)16-13-8-11(15)7-12(17-13)10-5-3-2-4-6-10/h2-6,11-13,15H,7-8H2,1H3/t11-,12-,13?/m0/s1.
What are the key properties of [(4S,6S)-4-hydroxy-6-phenyloxan-2-yl] acetate?
[(4S,6S)-4-hydroxy-6-phenyloxan-2-yl] acetate has a molecular weight of 236.27 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6S)-4-hydroxy-6-phenyloxan-2-yl] acetate is sourced from PubChem (CID 134833790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).