[(1S,2R,6R,8S,9R)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 3-(trifluoromethyl)benzoate

C17H15F3O7 — CID 134888875

IUPAC[(1S,2R,6R,8S,9R)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 3-(trifluoromethyl)benzoate
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OC(=O)[C@@H]3OC(=O)c3cccc(C(F)(F)F)c3)[C@H]2O1
InChIInChI=1S/C17H15F3O7/c1-16(2)26-12-10-9(25-15(12)27-16)11(14(22)23-10)24-13(21)7-4-3-5-8(6-7)17(18,19)20/h3-6,9-12,15H,1-2H3/t9-,10-,11+,12+,15+/m0/s1
InChIKeyJCQPNVRMZUSUOD-HHHUMZEGSA-N
MW388.29 g/mol
LogP2.03
Rot. Bonds2

About [(1S,2R,6R,8S,9R)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 3-(trifluoromethyl)benzoate

[(1S,2R,6R,8S,9R)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 3-(trifluoromethyl)benzoate (PubChem CID 134888875) has the molecular formula C17H15F3O7 and a molecular weight of 388.29 g/mol. Its IUPAC name is [(1S,2R,6R,8S,9R)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(1S,2R,6R,8S,9R)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 3-(trifluoromethyl)benzoate
PubChem CID134888875
Molecular FormulaC17H15F3O7
Molecular Weight388.29 g/mol
Exact Mass388.08
IUPAC Name[(1S,2R,6R,8S,9R)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 3-(trifluoromethyl)benzoate
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OC(=O)[C@@H]3OC(=O)c3cccc(C(F)(F)F)c3)[C@H]2O1
InChIInChI=1S/C17H15F3O7/c1-16(2)26-12-10-9(25-15(12)27-16)11(14(22)23-10)24-13(21)7-4-3-5-8(6-7)17(18,19)20/h3-6,9-12,15H,1-2H3/t9-,10-,11+,12+,15+/m0/s1
InChIKeyJCQPNVRMZUSUOD-HHHUMZEGSA-N
XLogP2.03
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S,2R,6R,8S,9R)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 3-(trifluoromethyl)benzoate with MolForge

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Related Compounds

[2,2-Dimethyl-5-(2-oxo-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 236117
5-O-Benzoyl-1,2-O-(1-methylethylidene)pentofuranos-3-ulose
CID 265576
2-Deoxy-2,2-difluoro-4,5-O-(1-methylethylidene)-D-erythropentonic acid ethyl ester 3-benzoate
CID 15673513
(3aR,5R,6S,6aR)-5-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-yl 4-(difluoromethyl)benzoate
CID 124201583
[(3R,4S,5S)-5-(1,2-dihydroxyethyl)-4-hydroxy-2-oxooxolan-3-yl] 3-(trifluoromethyl)benzoate
CID 134889163
[(3aR,5R,6R,6aS)-6-fluoro-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 176437322
[(3aS,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 10902407
[(3aR,5R,6aS)-2,2-dimethyl-6-oxo-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 11087603
[6-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 4-(trifluoromethyl)benzoate
CID 390951
[(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate
CID 52916394
[(1S,2R,6R,8S,9S)-10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate
CID 52916395
[(1S,2R,6R,8S,9S)-4-[3,5-bis(trifluoromethyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate
CID 52916396

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,8S,9R)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [(1S,2R,6R,8S,9R)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 3-(trifluoromethyl)benzoate (CID 134888875) is [(1S,2R,6R,8S,9R)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [(1S,2R,6R,8S,9R)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [(1S,2R,6R,8S,9R)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 3-(trifluoromethyl)benzoate is CC1(C)O[C@H]2O[C@H]3[C@H](OC(=O)[C@@H]3OC(=O)c3cccc(C(F)(F)F)c3)[C@H]2O1.
What is the InChIKey of [(1S,2R,6R,8S,9R)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 3-(trifluoromethyl)benzoate?
The InChIKey is JCQPNVRMZUSUOD-HHHUMZEGSA-N. The full InChI is InChI=1S/C17H15F3O7/c1-16(2)26-12-10-9(25-15(12)27-16)11(14(22)23-10)24-13(21)7-4-3-5-8(6-7)17(18,19)20/h3-6,9-12,15H,1-2H3/t9-,10-,11+,12+,15+/m0/s1.
What are the key properties of [(1S,2R,6R,8S,9R)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 3-(trifluoromethyl)benzoate?
[(1S,2R,6R,8S,9R)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 3-(trifluoromethyl)benzoate has a molecular weight of 388.29 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,8S,9R)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 134888875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).