(2R,3S,5R)-5-(5-ethyl-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol

C13H16F2O3 — CID 512603

IUPAC(2R,3S,5R)-5-(5-ethyl-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol
SMILESCCc1cc([C@H]2C[C@H](O)[C@@H](CO)O2)c(F)cc1F
InChIInChI=1S/C13H16F2O3/c1-2-7-3-8(10(15)4-9(7)14)12-5-11(17)13(6-16)18-12/h3-4,11-13,16-17H,2,5-6H2,1H3/t11-,12+,13+/m0/s1
InChIKeySOJFSJZNUBEYKB-YNEHKIRRSA-N
MW258.26 g/mol
LogP1.71
Rot. Bonds3

About (2R,3S,5R)-5-(5-ethyl-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,5R)-5-(5-ethyl-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 512603) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is (2R,3S,5R)-5-(5-ethyl-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-(5-ethyl-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol
PubChem CID512603
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Name(2R,3S,5R)-5-(5-ethyl-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol
SMILESCCc1cc([C@H]2C[C@H](O)[C@@H](CO)O2)c(F)cc1F
InChIInChI=1S/C13H16F2O3/c1-2-7-3-8(10(15)4-9(7)14)12-5-11(17)13(6-16)18-12/h3-4,11-13,16-17H,2,5-6H2,1H3/t11-,12+,13+/m0/s1
InChIKeySOJFSJZNUBEYKB-YNEHKIRRSA-N
XLogP1.71
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

D-Ribitol, 1,4-anhydro-1-C-phenyl-, (1S)-
CID 5271317
(2R,3S,4R,5R,6S)-2-Hydroxymethyl-6-[3-(3-methyl-benzyl)-phenyl]-tetrahydro-pyran-3,4,5-triol
CID 10236901
2,3-Bis-(4-fluorophenyl)-5-hydroxymethyltetrahydrofuran-3-ol
CID 42609841
(2R,3S,4R,5R,6S)-2-Hydroxymethyl-6-[3-(2-m-tolyl-ethyl)-phenyl]-tetrahydro-pyran-3,4,5-triol
CID 44561635
(2-Phenyl-2-propyl-1,3-dioxolan-4-yl)methanol
CID 20397
1,2-Propanediol, 3-(p-methylbenzyloxy)-
CID 115785
1-(2-Deoxyribofuranosyl)-2,4-difluoro-5-methyl-benzene-5'monophosphate
CID 46937086
(2R,3S,4R,5R,6S)-2-Hydroxymethyl-6-[3-(3-m-tolyl-propyl)-phenyl]-tetrahydro-pyran-3,4,5-triol
CID 9842444
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(3-methylphenyl)phenyl]oxane-3,4,5-triol
CID 9883971
(2R,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]oxolane-3,4-diol
CID 73346536
2-[(2R,5S)-5-methyl-5-(4-methylphenyl)oxolan-2-yl]propan-2-ol
CID 44240268
2-[(2S,5S)-5-methyl-5-(4-methylphenyl)oxolan-2-yl]propan-2-ol
CID 44583949

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(5-ethyl-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-(5-ethyl-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol (CID 512603) is (2R,3S,5R)-5-(5-ethyl-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-(5-ethyl-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-(5-ethyl-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol is CCc1cc([C@H]2C[C@H](O)[C@@H](CO)O2)c(F)cc1F.
What is the InChIKey of (2R,3S,5R)-5-(5-ethyl-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is SOJFSJZNUBEYKB-YNEHKIRRSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-2-7-3-8(10(15)4-9(7)14)12-5-11(17)13(6-16)18-12/h3-4,11-13,16-17H,2,5-6H2,1H3/t11-,12+,13+/m0/s1.
What are the key properties of (2R,3S,5R)-5-(5-ethyl-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5R)-5-(5-ethyl-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 258.26 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(5-ethyl-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 512603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).