[(1S)-2,2,2-trifluoro-1-[(3S)-2-oxooxan-3-yl]ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C17H21F3O6 — CID 139039540

IUPAC[(1S)-2,2,2-trifluoro-1-[(3S)-2-oxooxan-3-yl]ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@@H]([C@@H]1CCCOC1=O)C(F)(F)F)OC2=O
InChIInChI=1S/C17H21F3O6/c1-14(2)15(3)6-7-16(14,26-12(15)22)13(23)25-10(17(18,19)20)9-5-4-8-24-11(9)21/h9-10H,4-8H2,1-3H3/t9-,10-,15-,16+/m0/s1
InChIKeyTTYFTIKDSXZURB-VUKUWZNJSA-N
MW378.34 g/mol
LogP2.54
Rot. Bonds3

About [(1S)-2,2,2-trifluoro-1-[(3S)-2-oxooxan-3-yl]ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(1S)-2,2,2-trifluoro-1-[(3S)-2-oxooxan-3-yl]ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 139039540) has the molecular formula C17H21F3O6 and a molecular weight of 378.34 g/mol. Its IUPAC name is [(1S)-2,2,2-trifluoro-1-[(3S)-2-oxooxan-3-yl]ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(1S)-2,2,2-trifluoro-1-[(3S)-2-oxooxan-3-yl]ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID139039540
Molecular FormulaC17H21F3O6
Molecular Weight378.34 g/mol
Exact Mass378.13
IUPAC Name[(1S)-2,2,2-trifluoro-1-[(3S)-2-oxooxan-3-yl]ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@@H]([C@@H]1CCCOC1=O)C(F)(F)F)OC2=O
InChIInChI=1S/C17H21F3O6/c1-14(2)15(3)6-7-16(14,26-12(15)22)13(23)25-10(17(18,19)20)9-5-4-8-24-11(9)21/h9-10H,4-8H2,1-3H3/t9-,10-,15-,16+/m0/s1
InChIKeyTTYFTIKDSXZURB-VUKUWZNJSA-N
XLogP2.54
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1S)-2,2,2-trifluoro-1-[(3S)-2-oxooxan-3-yl]ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2,2-trifluoro-1-[(3S)-2-oxooxan-3-yl]ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(1S)-2,2,2-trifluoro-1-[(3S)-2-oxooxan-3-yl]ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 139039540) is [(1S)-2,2,2-trifluoro-1-[(3S)-2-oxooxan-3-yl]ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(1S)-2,2,2-trifluoro-1-[(3S)-2-oxooxan-3-yl]ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(1S)-2,2,2-trifluoro-1-[(3S)-2-oxooxan-3-yl]ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@@H]([C@@H]1CCCOC1=O)C(F)(F)F)OC2=O.
What is the InChIKey of [(1S)-2,2,2-trifluoro-1-[(3S)-2-oxooxan-3-yl]ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is TTYFTIKDSXZURB-VUKUWZNJSA-N. The full InChI is InChI=1S/C17H21F3O6/c1-14(2)15(3)6-7-16(14,26-12(15)22)13(23)25-10(17(18,19)20)9-5-4-8-24-11(9)21/h9-10H,4-8H2,1-3H3/t9-,10-,15-,16+/m0/s1.
What are the key properties of [(1S)-2,2,2-trifluoro-1-[(3S)-2-oxooxan-3-yl]ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[(1S)-2,2,2-trifluoro-1-[(3S)-2-oxooxan-3-yl]ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 378.34 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2,2-trifluoro-1-[(3S)-2-oxooxan-3-yl]ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 139039540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).