(2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-3,3,3-trifluoropropane-1,2-diol

C12H19F3O4 — CID 169068433

IUPAC(2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-3,3,3-trifluoropropane-1,2-diol
SMILESCC(C)=C[C@@H]1OC(C)(C)O[C@@H]1[C@](O)(CO)C(F)(F)F
InChIInChI=1S/C12H19F3O4/c1-7(2)5-8-9(19-10(3,4)18-8)11(17,6-16)12(13,14)15/h5,8-9,16-17H,6H2,1-4H3/t8-,9-,11+/m0/s1
InChIKeyDAFISJXDXHLKPN-ATZCPNFKSA-N
MW284.27 g/mol
LogP1.76
Rot. Bonds3

About (2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-3,3,3-trifluoropropane-1,2-diol

(2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-3,3,3-trifluoropropane-1,2-diol (PubChem CID 169068433) has the molecular formula C12H19F3O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is (2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-3,3,3-trifluoropropane-1,2-diol.

Molecular Properties

Compound Name(2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-3,3,3-trifluoropropane-1,2-diol
PubChem CID169068433
Molecular FormulaC12H19F3O4
Molecular Weight284.27 g/mol
Exact Mass284.12
IUPAC Name(2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-3,3,3-trifluoropropane-1,2-diol
SMILESCC(C)=C[C@@H]1OC(C)(C)O[C@@H]1[C@](O)(CO)C(F)(F)F
InChIInChI=1S/C12H19F3O4/c1-7(2)5-8-9(19-10(3,4)18-8)11(17,6-16)12(13,14)15/h5,8-9,16-17H,6H2,1-4H3/t8-,9-,11+/m0/s1
InChIKeyDAFISJXDXHLKPN-ATZCPNFKSA-N
XLogP1.76
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 51.76
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)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-3,3,3-trifluoropropane-1,2-diol?
The IUPAC name of (2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-3,3,3-trifluoropropane-1,2-diol (CID 169068433) is (2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-3,3,3-trifluoropropane-1,2-diol.
What is the SMILES notation for (2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-3,3,3-trifluoropropane-1,2-diol?
The canonical SMILES for (2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-3,3,3-trifluoropropane-1,2-diol is CC(C)=C[C@@H]1OC(C)(C)O[C@@H]1[C@](O)(CO)C(F)(F)F.
What is the InChIKey of (2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-3,3,3-trifluoropropane-1,2-diol?
The InChIKey is DAFISJXDXHLKPN-ATZCPNFKSA-N. The full InChI is InChI=1S/C12H19F3O4/c1-7(2)5-8-9(19-10(3,4)18-8)11(17,6-16)12(13,14)15/h5,8-9,16-17H,6H2,1-4H3/t8-,9-,11+/m0/s1.
What are the key properties of (2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-3,3,3-trifluoropropane-1,2-diol?
(2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-3,3,3-trifluoropropane-1,2-diol has a molecular weight of 284.27 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-3,3,3-trifluoropropane-1,2-diol is sourced from PubChem (CID 169068433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).