2,2,2-trifluoroethyl (1S,2R,4S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate

C9H9F3O4 — CID 102523159

IUPAC2,2,2-trifluoroethyl (1S,2R,4S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESO=C(OCC(F)(F)F)[C@H]1C[C@@H]2O[C@H]1[C@@H]1O[C@@H]12
InChIInChI=1S/C9H9F3O4/c10-9(11,12)2-14-8(13)3-1-4-6-7(16-6)5(3)15-4/h3-7H,1-2H2/t3-,4-,5+,6+,7-/m0/s1
InChIKeyGVDLFSSJOJDPFG-TYDWOXHJSA-N
MW238.16 g/mol
LogP0.65
Rot. Bonds2

About 2,2,2-trifluoroethyl (1S,2R,4S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate

2,2,2-trifluoroethyl (1S,2R,4S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate (PubChem CID 102523159) has the molecular formula C9H9F3O4 and a molecular weight of 238.16 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (1S,2R,4S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (1S,2R,4S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate
PubChem CID102523159
Molecular FormulaC9H9F3O4
Molecular Weight238.16 g/mol
Exact Mass238.05
IUPAC Name2,2,2-trifluoroethyl (1S,2R,4S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESO=C(OCC(F)(F)F)[C@H]1C[C@@H]2O[C@H]1[C@@H]1O[C@@H]12
InChIInChI=1S/C9H9F3O4/c10-9(11,12)2-14-8(13)3-1-4-6-7(16-6)5(3)15-4/h3-7H,1-2H2/t3-,4-,5+,6+,7-/m0/s1
InChIKeyGVDLFSSJOJDPFG-TYDWOXHJSA-N
XLogP0.65
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3,8-Dioxatricyclo(3.2.1.0(sup 2,4))octane-6,7-dicarboxylic acid, (1-alpha,2-beta,4-beta,5-alpha,6-alpha,7-alpha)-
CID 3037307
dimethyl (1R,2S,4R,5R,6R,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 90679334
Hexahydro-2,6-epoxyoxireno(f)isobenzofuran-3(1aH)-one
CID 20632532
(5-Oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate
CID 59602511
2-(3,8-Dioxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 89799240
2-(3,8-Dioxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)-1,1-difluoroethanesulfonic acid
CID 89799243
(5-Oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate
CID 89805794
2-(2,2-Difluoropropoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 118150824
2-(3,8-Dioxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)-1,1-difluoroethanesulfonate
CID 164777716
Dimethyl 3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 304402
Methyl 3,8-dioxatricyclo[3.2.1.0,2,4]octane-6-carboxylate
CID 13867992
dimethyl (1S,2R,4S,5S,6S,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 134863788

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (1S,2R,4S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (1S,2R,4S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate (CID 102523159) is 2,2,2-trifluoroethyl (1S,2R,4S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (1S,2R,4S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (1S,2R,4S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate is O=C(OCC(F)(F)F)[C@H]1C[C@@H]2O[C@H]1[C@@H]1O[C@@H]12.
What is the InChIKey of 2,2,2-trifluoroethyl (1S,2R,4S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The InChIKey is GVDLFSSJOJDPFG-TYDWOXHJSA-N. The full InChI is InChI=1S/C9H9F3O4/c10-9(11,12)2-14-8(13)3-1-4-6-7(16-6)5(3)15-4/h3-7H,1-2H2/t3-,4-,5+,6+,7-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (1S,2R,4S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate?
2,2,2-trifluoroethyl (1S,2R,4S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate has a molecular weight of 238.16 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (1S,2R,4S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate is sourced from PubChem (CID 102523159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).