4-[(2S,3R)-3-fluorooxolan-2-yl]-2,2-dimethyl-1,3-dioxolane;propane-2,2-diol

C12H23FO5 — CID 167510900

IUPAC4-[(2S,3R)-3-fluorooxolan-2-yl]-2,2-dimethyl-1,3-dioxolane;propane-2,2-diol
SMILESCC(C)(O)O.CC1(C)OCC([C@@H]2OCC[C@H]2F)O1
InChIInChI=1S/C9H15FO3.C3H8O2/c1-9(2)12-5-7(13-9)8-6(10)3-4-11-8;1-3(2,4)5/h6-8H,3-5H2,1-2H3;4-5H,1-2H3/t6-,7?,8-;/m1./s1
InChIKeyMWHIPTRGAUNROU-MZLLXOAPSA-N
MW266.31 g/mol
LogP0.97
Rot. Bonds1

About 4-[(2S,3R)-3-fluorooxolan-2-yl]-2,2-dimethyl-1,3-dioxolane;propane-2,2-diol

4-[(2S,3R)-3-fluorooxolan-2-yl]-2,2-dimethyl-1,3-dioxolane;propane-2,2-diol (PubChem CID 167510900) has the molecular formula C12H23FO5 and a molecular weight of 266.31 g/mol. Its IUPAC name is 4-[(2S,3R)-3-fluorooxolan-2-yl]-2,2-dimethyl-1,3-dioxolane;propane-2,2-diol.

Molecular Properties

Compound Name4-[(2S,3R)-3-fluorooxolan-2-yl]-2,2-dimethyl-1,3-dioxolane;propane-2,2-diol
PubChem CID167510900
Molecular FormulaC12H23FO5
Molecular Weight266.31 g/mol
Exact Mass266.15
IUPAC Name4-[(2S,3R)-3-fluorooxolan-2-yl]-2,2-dimethyl-1,3-dioxolane;propane-2,2-diol
SMILESCC(C)(O)O.CC1(C)OCC([C@@H]2OCC[C@H]2F)O1
InChIInChI=1S/C9H15FO3.C3H8O2/c1-9(2)12-5-7(13-9)8-6(10)3-4-11-8;1-3(2,4)5/h6-8H,3-5H2,1-2H3;4-5H,1-2H3/t6-,7?,8-;/m1./s1
InChIKeyMWHIPTRGAUNROU-MZLLXOAPSA-N
XLogP0.97
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[(2S,3R)-3-fluorooxolan-2-yl]-2,2-dimethyl-1,3-dioxolane;propane-2,2-diol with MolForge

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Related Compounds

[(2R,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl] trifluoromethanesulfonate
CID 176697932
2,2-dimethyl-4-(oxolan-2-yl)-1,3-dioxolane;2-methoxypropan-2-ol
CID 143391198
2,2-dimethyl-4-[(2S)-oxolan-2-yl]-1,3-dioxolane
CID 121404200
(4aR,7S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 102332171
(2R,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyloxan-4-one
CID 10608665
(5S,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 121337229
(3aR,5R,6R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 172641878
13-cyclohexyl-5,6-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 101109172
(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
CID 90365268
(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 11436871
(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 12719632
(4R,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[(2R)-3-methyloxiran-2-yl]-1,3-dioxolane
CID 102250343

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-3-fluorooxolan-2-yl]-2,2-dimethyl-1,3-dioxolane;propane-2,2-diol?
The IUPAC name of 4-[(2S,3R)-3-fluorooxolan-2-yl]-2,2-dimethyl-1,3-dioxolane;propane-2,2-diol (CID 167510900) is 4-[(2S,3R)-3-fluorooxolan-2-yl]-2,2-dimethyl-1,3-dioxolane;propane-2,2-diol.
What is the SMILES notation for 4-[(2S,3R)-3-fluorooxolan-2-yl]-2,2-dimethyl-1,3-dioxolane;propane-2,2-diol?
The canonical SMILES for 4-[(2S,3R)-3-fluorooxolan-2-yl]-2,2-dimethyl-1,3-dioxolane;propane-2,2-diol is CC(C)(O)O.CC1(C)OCC([C@@H]2OCC[C@H]2F)O1.
What is the InChIKey of 4-[(2S,3R)-3-fluorooxolan-2-yl]-2,2-dimethyl-1,3-dioxolane;propane-2,2-diol?
The InChIKey is MWHIPTRGAUNROU-MZLLXOAPSA-N. The full InChI is InChI=1S/C9H15FO3.C3H8O2/c1-9(2)12-5-7(13-9)8-6(10)3-4-11-8;1-3(2,4)5/h6-8H,3-5H2,1-2H3;4-5H,1-2H3/t6-,7?,8-;/m1./s1.
What are the key properties of 4-[(2S,3R)-3-fluorooxolan-2-yl]-2,2-dimethyl-1,3-dioxolane;propane-2,2-diol?
4-[(2S,3R)-3-fluorooxolan-2-yl]-2,2-dimethyl-1,3-dioxolane;propane-2,2-diol has a molecular weight of 266.31 g/mol, XLogP of 0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-3-fluorooxolan-2-yl]-2,2-dimethyl-1,3-dioxolane;propane-2,2-diol is sourced from PubChem (CID 167510900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).