[(1S,3aS,4R,6R,6aR)-4-methoxy-3a-methyl-3-oxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-1H-furo[3,4-c]furan-1-yl]methyl 2,2-dimethylpropanoate

C19H29F3O9S — CID 10929065

IUPAC[(1S,3aS,4R,6R,6aR)-4-methoxy-3a-methyl-3-oxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-1H-furo[3,4-c]furan-1-yl]methyl 2,2-dimethylpropanoate
SMILESCO[C@]1(C(C)C)O[C@@H](COS(=O)(=O)C(F)(F)F)[C@@H]2[C@@H](COC(=O)C(C)(C)C)OC(=O)[C@@]21C
InChIInChI=1S/C19H29F3O9S/c1-10(2)18(27-7)17(6)13(12(31-18)9-29-32(25,26)19(20,21)22)11(30-15(17)24)8-28-14(23)16(3,4)5/h10-13H,8-9H2,1-7H3/t11-,12+,13+,17-,18-/m1/s1
InChIKeyJTJGQLGZWYQZMY-RDLJHEDLSA-N
MW490.49 g/mol
LogP2.39
Rot. Bonds7

About [(1S,3aS,4R,6R,6aR)-4-methoxy-3a-methyl-3-oxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-1H-furo[3,4-c]furan-1-yl]methyl 2,2-dimethylpropanoate

[(1S,3aS,4R,6R,6aR)-4-methoxy-3a-methyl-3-oxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-1H-furo[3,4-c]furan-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10929065) has the molecular formula C19H29F3O9S and a molecular weight of 490.49 g/mol. Its IUPAC name is [(1S,3aS,4R,6R,6aR)-4-methoxy-3a-methyl-3-oxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-1H-furo[3,4-c]furan-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,3aS,4R,6R,6aR)-4-methoxy-3a-methyl-3-oxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-1H-furo[3,4-c]furan-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID10929065
Molecular FormulaC19H29F3O9S
Molecular Weight490.49 g/mol
Exact Mass490.15
IUPAC Name[(1S,3aS,4R,6R,6aR)-4-methoxy-3a-methyl-3-oxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-1H-furo[3,4-c]furan-1-yl]methyl 2,2-dimethylpropanoate
SMILESCO[C@]1(C(C)C)O[C@@H](COS(=O)(=O)C(F)(F)F)[C@@H]2[C@@H](COC(=O)C(C)(C)C)OC(=O)[C@@]21C
InChIInChI=1S/C19H29F3O9S/c1-10(2)18(27-7)17(6)13(12(31-18)9-29-32(25,26)19(20,21)22)11(30-15(17)24)8-28-14(23)16(3,4)5/h10-13H,8-9H2,1-7H3/t11-,12+,13+,17-,18-/m1/s1
InChIKeyJTJGQLGZWYQZMY-RDLJHEDLSA-N
XLogP2.39
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(1S,3aS,4R,6R,6aR)-4-methoxy-3a-methyl-3-oxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-1H-furo[3,4-c]furan-1-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(1R,2R,3S,6S,7S)-6-methyl-5-oxo-7-propan-2-yl-4,8,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]methyl 2,2-dimethylpropanoate
CID 10616115
2-[(2S,3S,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]ethyl 2,2-dimethylpropanoate
CID 157192159
[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate
CID 10983727
[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate
CID 123946987
[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate
CID 11371090
[(2R,3S)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 10250623
[(3aR,6R,7S,7aS)-3a-[(4S,5R)-4,5-bis(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-4-oxo-7,7a-dihydro-6H-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 10394245
[(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 10419913
[5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 141183710
2-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate;[(4R,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 90990197
(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl trifluoromethanesulfonate
CID 12687187
[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 10001749

Frequently Asked Questions

What is the IUPAC name of [(1S,3aS,4R,6R,6aR)-4-methoxy-3a-methyl-3-oxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-1H-furo[3,4-c]furan-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1S,3aS,4R,6R,6aR)-4-methoxy-3a-methyl-3-oxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-1H-furo[3,4-c]furan-1-yl]methyl 2,2-dimethylpropanoate (CID 10929065) is [(1S,3aS,4R,6R,6aR)-4-methoxy-3a-methyl-3-oxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-1H-furo[3,4-c]furan-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,3aS,4R,6R,6aR)-4-methoxy-3a-methyl-3-oxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-1H-furo[3,4-c]furan-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,3aS,4R,6R,6aR)-4-methoxy-3a-methyl-3-oxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-1H-furo[3,4-c]furan-1-yl]methyl 2,2-dimethylpropanoate is CO[C@]1(C(C)C)O[C@@H](COS(=O)(=O)C(F)(F)F)[C@@H]2[C@@H](COC(=O)C(C)(C)C)OC(=O)[C@@]21C.
What is the InChIKey of [(1S,3aS,4R,6R,6aR)-4-methoxy-3a-methyl-3-oxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-1H-furo[3,4-c]furan-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is JTJGQLGZWYQZMY-RDLJHEDLSA-N. The full InChI is InChI=1S/C19H29F3O9S/c1-10(2)18(27-7)17(6)13(12(31-18)9-29-32(25,26)19(20,21)22)11(30-15(17)24)8-28-14(23)16(3,4)5/h10-13H,8-9H2,1-7H3/t11-,12+,13+,17-,18-/m1/s1.
What are the key properties of [(1S,3aS,4R,6R,6aR)-4-methoxy-3a-methyl-3-oxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-1H-furo[3,4-c]furan-1-yl]methyl 2,2-dimethylpropanoate?
[(1S,3aS,4R,6R,6aR)-4-methoxy-3a-methyl-3-oxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-1H-furo[3,4-c]furan-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 490.49 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aS,4R,6R,6aR)-4-methoxy-3a-methyl-3-oxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-1H-furo[3,4-c]furan-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10929065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).