(2S,4S)-2-tert-butyl-3,3-difluorooxane-2,4-diol

C9H16F2O3 — CID 132603402

IUPAC(2S,4S)-2-tert-butyl-3,3-difluorooxane-2,4-diol
SMILESCC(C)(C)[C@]1(O)OCC[C@H](O)C1(F)F
InChIInChI=1S/C9H16F2O3/c1-7(2,3)9(13)8(10,11)6(12)4-5-14-9/h6,12-13H,4-5H2,1-3H3/t6-,9-/m0/s1
InChIKeyXIOQKAKLGXQATJ-RCOVLWMOSA-N
MW210.22 g/mol
LogP1.14
Rot. Bonds

About (2S,4S)-2-tert-butyl-3,3-difluorooxane-2,4-diol

(2S,4S)-2-tert-butyl-3,3-difluorooxane-2,4-diol (PubChem CID 132603402) has the molecular formula C9H16F2O3 and a molecular weight of 210.22 g/mol. Its IUPAC name is (2S,4S)-2-tert-butyl-3,3-difluorooxane-2,4-diol.

Molecular Properties

Compound Name(2S,4S)-2-tert-butyl-3,3-difluorooxane-2,4-diol
PubChem CID132603402
Molecular FormulaC9H16F2O3
Molecular Weight210.22 g/mol
Exact Mass210.11
IUPAC Name(2S,4S)-2-tert-butyl-3,3-difluorooxane-2,4-diol
SMILESCC(C)(C)[C@]1(O)OCC[C@H](O)C1(F)F
InChIInChI=1S/C9H16F2O3/c1-7(2,3)9(13)8(10,11)6(12)4-5-14-9/h6,12-13H,4-5H2,1-3H3/t6-,9-/m0/s1
InChIKeyXIOQKAKLGXQATJ-RCOVLWMOSA-N
XLogP1.14
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-methyloxolane-2,3-diol
CID 134855830
(3R)-2,2-dimethyloxolan-3-ol
CID 13327311
(2R,3S)-2-(hydroxymethyl)-2-(trifluoromethyl)oxolan-3-ol
CID 155149265
2,2-diethyloxolan-3-ol
CID 130122256
(4S)-4-methyl-2-(trifluoromethyl)oxan-2-ol
CID 59705891
1-[(2,2-dimethyloxolan-3-yl)amino]-2-methylpropan-2-ol
CID 130649838
8-methyl-1-oxaspiro[4.5]decan-4-ol
CID 165460005
1-tert-butyl-7,7-difluoro-2-oxabicyclo[4.1.0]heptane
CID 164918734
2-methyl-5-oxa-2-azaspiro[3.4]octan-8-ol
CID 146666678
8-propan-2-yl-1-oxa-8-azaspiro[4.5]decan-4-ol
CID 165460008
(4S)-1-oxaspiro[4.5]decan-4-ol
CID 134985958
3,3,5,5-tetrafluoro-4,6,6-trimethyl-2-(trifluoromethyl)oxan-2-ol
CID 134222472

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-tert-butyl-3,3-difluorooxane-2,4-diol?
The IUPAC name of (2S,4S)-2-tert-butyl-3,3-difluorooxane-2,4-diol (CID 132603402) is (2S,4S)-2-tert-butyl-3,3-difluorooxane-2,4-diol.
What is the SMILES notation for (2S,4S)-2-tert-butyl-3,3-difluorooxane-2,4-diol?
The canonical SMILES for (2S,4S)-2-tert-butyl-3,3-difluorooxane-2,4-diol is CC(C)(C)[C@]1(O)OCC[C@H](O)C1(F)F.
What is the InChIKey of (2S,4S)-2-tert-butyl-3,3-difluorooxane-2,4-diol?
The InChIKey is XIOQKAKLGXQATJ-RCOVLWMOSA-N. The full InChI is InChI=1S/C9H16F2O3/c1-7(2,3)9(13)8(10,11)6(12)4-5-14-9/h6,12-13H,4-5H2,1-3H3/t6-,9-/m0/s1.
What are the key properties of (2S,4S)-2-tert-butyl-3,3-difluorooxane-2,4-diol?
(2S,4S)-2-tert-butyl-3,3-difluorooxane-2,4-diol has a molecular weight of 210.22 g/mol, XLogP of 1.14, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-tert-butyl-3,3-difluorooxane-2,4-diol is sourced from PubChem (CID 132603402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).