(2R)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol

C13H22F2O4 — CID 118012903

IUPAC(2R)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol
SMILESCC(C)=C[C@]1(C)OC(C)(C)O[C@@H]1[C@](O)(CO)C(F)F
InChIInChI=1S/C13H22F2O4/c1-8(2)6-12(5)9(18-11(3,4)19-12)13(17,7-16)10(14)15/h6,9-10,16-17H,7H2,1-5H3/t9-,12-,13+/m0/s1
InChIKeyCZPYMLMFFTZUBV-TVYUQYBPSA-N
MW280.31 g/mol
LogP1.85
Rot. Bonds4

About (2R)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol

(2R)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol (PubChem CID 118012903) has the molecular formula C13H22F2O4 and a molecular weight of 280.31 g/mol. Its IUPAC name is (2R)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol
PubChem CID118012903
Molecular FormulaC13H22F2O4
Molecular Weight280.31 g/mol
Exact Mass280.15
IUPAC Name(2R)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol
SMILESCC(C)=C[C@]1(C)OC(C)(C)O[C@@H]1[C@](O)(CO)C(F)F
InChIInChI=1S/C13H22F2O4/c1-8(2)6-12(5)9(18-11(3,4)19-12)13(17,7-16)10(14)15/h6,9-10,16-17H,7H2,1-5H3/t9-,12-,13+/m0/s1
InChIKeyCZPYMLMFFTZUBV-TVYUQYBPSA-N
XLogP1.85
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol?
The IUPAC name of (2R)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol (CID 118012903) is (2R)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol.
What is the SMILES notation for (2R)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol?
The canonical SMILES for (2R)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol is CC(C)=C[C@]1(C)OC(C)(C)O[C@@H]1[C@](O)(CO)C(F)F.
What is the InChIKey of (2R)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol?
The InChIKey is CZPYMLMFFTZUBV-TVYUQYBPSA-N. The full InChI is InChI=1S/C13H22F2O4/c1-8(2)6-12(5)9(18-11(3,4)19-12)13(17,7-16)10(14)15/h6,9-10,16-17H,7H2,1-5H3/t9-,12-,13+/m0/s1.
What are the key properties of (2R)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol?
(2R)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol has a molecular weight of 280.31 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol is sourced from PubChem (CID 118012903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).