2-[(2S,3S,5S)-3,5-dihydroxy-5-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone

C13H16O5 — CID 90939565

IUPAC2-[(2S,3S,5S)-3,5-dihydroxy-5-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone
SMILESC[C@@]1(O)C[C@H](O)[C@@H](C(O)C(=O)c2ccccc2)O1
InChIInChI=1S/C13H16O5/c1-13(17)7-9(14)12(18-13)11(16)10(15)8-5-3-2-4-6-8/h2-6,9,11-12,14,16-17H,7H2,1H3/t9-,11?,12-,13-/m0/s1
InChIKeyIRLIVPDRJBZSBL-BSCFELCMSA-N
MW252.27 g/mol
LogP0.09
Rot. Bonds3

About 2-[(2S,3S,5S)-3,5-dihydroxy-5-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone

2-[(2S,3S,5S)-3,5-dihydroxy-5-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone (PubChem CID 90939565) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[(2S,3S,5S)-3,5-dihydroxy-5-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone.

Molecular Properties

Compound Name2-[(2S,3S,5S)-3,5-dihydroxy-5-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone
PubChem CID90939565
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name2-[(2S,3S,5S)-3,5-dihydroxy-5-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone
SMILESC[C@@]1(O)C[C@H](O)[C@@H](C(O)C(=O)c2ccccc2)O1
InChIInChI=1S/C13H16O5/c1-13(17)7-9(14)12(18-13)11(16)10(15)8-5-3-2-4-6-8/h2-6,9,11-12,14,16-17H,7H2,1H3/t9-,11?,12-,13-/m0/s1
InChIKeyIRLIVPDRJBZSBL-BSCFELCMSA-N
XLogP0.09
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S,3R,4S,5R)-4,5-diacetyl-4,5-dihydroxy-3-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 70004536
[(2R,3S,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] benzoate
CID 70258736
2-[(2R,3R,4S)-3,4-dibenzoyl-5-bromo-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 154221957
[(2R,3R,4R,5S)-2,4-dibenzoyl-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] hypofluorite
CID 174859945
2-[(2R,3S,4R,5R)-3-acetyl-5-bromo-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 57072530
2-hydroxy-1-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyl-6-bromo-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone
CID 66757960
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528
[(4R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 134840498
(2S,3R)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11515589
2-[(2R,3R,4R)-3,4-dibenzoyl-3,4,6-trihydroxy-6-isothiocyanatooxan-2-yl]-2-hydroxy-1-phenylethanone
CID 18607430
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,5S)-3,5-dihydroxy-5-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone?
The IUPAC name of 2-[(2S,3S,5S)-3,5-dihydroxy-5-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone (CID 90939565) is 2-[(2S,3S,5S)-3,5-dihydroxy-5-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone.
What is the SMILES notation for 2-[(2S,3S,5S)-3,5-dihydroxy-5-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone?
The canonical SMILES for 2-[(2S,3S,5S)-3,5-dihydroxy-5-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone is C[C@@]1(O)C[C@H](O)[C@@H](C(O)C(=O)c2ccccc2)O1.
What is the InChIKey of 2-[(2S,3S,5S)-3,5-dihydroxy-5-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone?
The InChIKey is IRLIVPDRJBZSBL-BSCFELCMSA-N. The full InChI is InChI=1S/C13H16O5/c1-13(17)7-9(14)12(18-13)11(16)10(15)8-5-3-2-4-6-8/h2-6,9,11-12,14,16-17H,7H2,1H3/t9-,11?,12-,13-/m0/s1.
What are the key properties of 2-[(2S,3S,5S)-3,5-dihydroxy-5-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone?
2-[(2S,3S,5S)-3,5-dihydroxy-5-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone has a molecular weight of 252.27 g/mol, XLogP of 0.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,5S)-3,5-dihydroxy-5-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone is sourced from PubChem (CID 90939565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).