diethyl 2-[[(1R,2R,3S,4S,5R)-2,3,4-tris(methylsulfonyloxy)-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methylidene]propanedioate

C17H27NO14S3 — CID 100966171

IUPACdiethyl 2-[[(1R,2R,3S,4S,5R)-2,3,4-tris(methylsulfonyloxy)-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=CN1C[C@H]2O[C@@H]1[C@@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@@H]2OS(C)(=O)=O)C(=O)OCC
InChIInChI=1S/C17H27NO14S3/c1-6-27-16(19)10(17(20)28-7-2)8-18-9-11-12(30-33(3,21)22)13(31-34(4,23)24)14(15(18)29-11)32-35(5,25)26/h8,11-15H,6-7,9H2,1-5H3/t11-,12-,13+,14+,15-/m1/s1
InChIKeyLDMMYKAXTRQSKS-NIFZNCRKSA-N
MW565.60 g/mol
LogP-1.93
Rot. Bonds11

About diethyl 2-[[(1R,2R,3S,4S,5R)-2,3,4-tris(methylsulfonyloxy)-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methylidene]propanedioate

diethyl 2-[[(1R,2R,3S,4S,5R)-2,3,4-tris(methylsulfonyloxy)-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methylidene]propanedioate (PubChem CID 100966171) has the molecular formula C17H27NO14S3 and a molecular weight of 565.60 g/mol. Its IUPAC name is diethyl 2-[[(1R,2R,3S,4S,5R)-2,3,4-tris(methylsulfonyloxy)-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(1R,2R,3S,4S,5R)-2,3,4-tris(methylsulfonyloxy)-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methylidene]propanedioate
PubChem CID100966171
Molecular FormulaC17H27NO14S3
Molecular Weight565.60 g/mol
Exact Mass565.06
IUPAC Namediethyl 2-[[(1R,2R,3S,4S,5R)-2,3,4-tris(methylsulfonyloxy)-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=CN1C[C@H]2O[C@@H]1[C@@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@@H]2OS(C)(=O)=O)C(=O)OCC
InChIInChI=1S/C17H27NO14S3/c1-6-27-16(19)10(17(20)28-7-2)8-18-9-11-12(30-33(3,21)22)13(31-34(4,23)24)14(15(18)29-11)32-35(5,25)26/h8,11-15H,6-7,9H2,1-5H3/t11-,12-,13+,14+,15-/m1/s1
InChIKeyLDMMYKAXTRQSKS-NIFZNCRKSA-N
XLogP-1.93
TPSA195.18 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.60
LogP ≤ 5-1.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(1R,2R,3S,4S,5R)-2,3,4-tris(methylsulfonyloxy)-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(1R,2R,3S,4S,5R)-2,3,4-tris(methylsulfonyloxy)-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methylidene]propanedioate (CID 100966171) is diethyl 2-[[(1R,2R,3S,4S,5R)-2,3,4-tris(methylsulfonyloxy)-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(1R,2R,3S,4S,5R)-2,3,4-tris(methylsulfonyloxy)-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(1R,2R,3S,4S,5R)-2,3,4-tris(methylsulfonyloxy)-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methylidene]propanedioate is CCOC(=O)C(=CN1C[C@H]2O[C@@H]1[C@@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@@H]2OS(C)(=O)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(1R,2R,3S,4S,5R)-2,3,4-tris(methylsulfonyloxy)-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methylidene]propanedioate?
The InChIKey is LDMMYKAXTRQSKS-NIFZNCRKSA-N. The full InChI is InChI=1S/C17H27NO14S3/c1-6-27-16(19)10(17(20)28-7-2)8-18-9-11-12(30-33(3,21)22)13(31-34(4,23)24)14(15(18)29-11)32-35(5,25)26/h8,11-15H,6-7,9H2,1-5H3/t11-,12-,13+,14+,15-/m1/s1.
What are the key properties of diethyl 2-[[(1R,2R,3S,4S,5R)-2,3,4-tris(methylsulfonyloxy)-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methylidene]propanedioate?
diethyl 2-[[(1R,2R,3S,4S,5R)-2,3,4-tris(methylsulfonyloxy)-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methylidene]propanedioate has a molecular weight of 565.60 g/mol, XLogP of -1.93, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(1R,2R,3S,4S,5R)-2,3,4-tris(methylsulfonyloxy)-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methylidene]propanedioate is sourced from PubChem (CID 100966171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).