methyl 3-[(2S,3R,5R,7aS)-5-[(2R)-2-isocyanopropyl]-3-(trifluoromethylsulfonyloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]propaneperoxoate

C17H24F3NO8S — CID 88555859

IUPACmethyl 3-[(2S,3R,5R,7aS)-5-[(2R)-2-isocyanopropyl]-3-(trifluoromethylsulfonyloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]propaneperoxoate
SMILES[C-]#[N+][C@H](C)C[C@H]1CC[C@@H]2O[C@@H](CCC(=O)OOC)[C@@H](COS(=O)(=O)C(F)(F)F)C2O1
InChIInChI=1S/C17H24F3NO8S/c1-10(21-2)8-11-4-5-14-16(27-11)12(9-26-30(23,24)17(18,19)20)13(28-14)6-7-15(22)29-25-3/h10-14,16H,4-9H2,1,3H3/t10-,11-,12-,13+,14+,16?/m1/s1
InChIKeyZDMQDHOIZHMWAM-IRVYOHAYSA-N
MW459.44 g/mol
LogP2.37
Rot. Bonds9

About methyl 3-[(2S,3R,5R,7aS)-5-[(2R)-2-isocyanopropyl]-3-(trifluoromethylsulfonyloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]propaneperoxoate

methyl 3-[(2S,3R,5R,7aS)-5-[(2R)-2-isocyanopropyl]-3-(trifluoromethylsulfonyloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]propaneperoxoate (PubChem CID 88555859) has the molecular formula C17H24F3NO8S and a molecular weight of 459.44 g/mol. Its IUPAC name is methyl 3-[(2S,3R,5R,7aS)-5-[(2R)-2-isocyanopropyl]-3-(trifluoromethylsulfonyloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]propaneperoxoate.

Molecular Properties

Compound Namemethyl 3-[(2S,3R,5R,7aS)-5-[(2R)-2-isocyanopropyl]-3-(trifluoromethylsulfonyloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]propaneperoxoate
PubChem CID88555859
Molecular FormulaC17H24F3NO8S
Molecular Weight459.44 g/mol
Exact Mass459.12
IUPAC Namemethyl 3-[(2S,3R,5R,7aS)-5-[(2R)-2-isocyanopropyl]-3-(trifluoromethylsulfonyloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]propaneperoxoate
SMILES[C-]#[N+][C@H](C)C[C@H]1CC[C@@H]2O[C@@H](CCC(=O)OOC)[C@@H](COS(=O)(=O)C(F)(F)F)C2O1
InChIInChI=1S/C17H24F3NO8S/c1-10(21-2)8-11-4-5-14-16(27-11)12(9-26-30(23,24)17(18,19)20)13(28-14)6-7-15(22)29-25-3/h10-14,16H,4-9H2,1,3H3/t10-,11-,12-,13+,14+,16?/m1/s1
InChIKeyZDMQDHOIZHMWAM-IRVYOHAYSA-N
XLogP2.37
TPSA101.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methyl 3-[(2S,3R,5R,7aS)-5-[(2R)-2-isocyanopropyl]-3-(trifluoromethylsulfonyloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]propaneperoxoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,3R,5R,7aS)-5-[(2R)-2-isocyanopropyl]-3-(trifluoromethylsulfonyloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]propaneperoxoate?
The IUPAC name of methyl 3-[(2S,3R,5R,7aS)-5-[(2R)-2-isocyanopropyl]-3-(trifluoromethylsulfonyloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]propaneperoxoate (CID 88555859) is methyl 3-[(2S,3R,5R,7aS)-5-[(2R)-2-isocyanopropyl]-3-(trifluoromethylsulfonyloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]propaneperoxoate.
What is the SMILES notation for methyl 3-[(2S,3R,5R,7aS)-5-[(2R)-2-isocyanopropyl]-3-(trifluoromethylsulfonyloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]propaneperoxoate?
The canonical SMILES for methyl 3-[(2S,3R,5R,7aS)-5-[(2R)-2-isocyanopropyl]-3-(trifluoromethylsulfonyloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]propaneperoxoate is [C-]#[N+][C@H](C)C[C@H]1CC[C@@H]2O[C@@H](CCC(=O)OOC)[C@@H](COS(=O)(=O)C(F)(F)F)C2O1.
What is the InChIKey of methyl 3-[(2S,3R,5R,7aS)-5-[(2R)-2-isocyanopropyl]-3-(trifluoromethylsulfonyloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]propaneperoxoate?
The InChIKey is ZDMQDHOIZHMWAM-IRVYOHAYSA-N. The full InChI is InChI=1S/C17H24F3NO8S/c1-10(21-2)8-11-4-5-14-16(27-11)12(9-26-30(23,24)17(18,19)20)13(28-14)6-7-15(22)29-25-3/h10-14,16H,4-9H2,1,3H3/t10-,11-,12-,13+,14+,16?/m1/s1.
What are the key properties of methyl 3-[(2S,3R,5R,7aS)-5-[(2R)-2-isocyanopropyl]-3-(trifluoromethylsulfonyloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]propaneperoxoate?
methyl 3-[(2S,3R,5R,7aS)-5-[(2R)-2-isocyanopropyl]-3-(trifluoromethylsulfonyloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]propaneperoxoate has a molecular weight of 459.44 g/mol, XLogP of 2.37, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S,3R,5R,7aS)-5-[(2R)-2-isocyanopropyl]-3-(trifluoromethylsulfonyloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]propaneperoxoate is sourced from PubChem (CID 88555859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).