[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(methylcarbamoyloxy)azetidine-1-carboxylate

C22H34N2O7 — CID 126573477

IUPAC[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(methylcarbamoyloxy)azetidine-1-carboxylate
SMILESCNC(=O)OC1CN(C(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@@]3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)C1
InChIInChI=1S/C22H34N2O7/c1-13(2)6-7-16-21(3,31-16)18-17(27-5)15(8-9-22(18)12-28-22)30-20(26)24-10-14(11-24)29-19(25)23-4/h6,14-18H,7-12H2,1-5H3,(H,23,25)/t15-,16-,17-,18-,21+,22+/m1/s1
InChIKeyIICQEUKOFPDOIT-YMDUPTGGSA-N
MW438.52 g/mol
LogP2.24
Rot. Bonds6

About [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(methylcarbamoyloxy)azetidine-1-carboxylate

[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(methylcarbamoyloxy)azetidine-1-carboxylate (PubChem CID 126573477) has the molecular formula C22H34N2O7 and a molecular weight of 438.52 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(methylcarbamoyloxy)azetidine-1-carboxylate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(methylcarbamoyloxy)azetidine-1-carboxylate
PubChem CID126573477
Molecular FormulaC22H34N2O7
Molecular Weight438.52 g/mol
Exact Mass438.24
IUPAC Name[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(methylcarbamoyloxy)azetidine-1-carboxylate
SMILESCNC(=O)OC1CN(C(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@@]3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)C1
InChIInChI=1S/C22H34N2O7/c1-13(2)6-7-16-21(3,31-16)18-17(27-5)15(8-9-22(18)12-28-22)30-20(26)24-10-14(11-24)29-19(25)23-4/h6,14-18H,7-12H2,1-5H3,(H,23,25)/t15-,16-,17-,18-,21+,22+/m1/s1
InChIKeyIICQEUKOFPDOIT-YMDUPTGGSA-N
XLogP2.24
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(methylcarbamoyloxy)azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(methylcarbamoyloxy)azetidine-1-carboxylate?
The IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(methylcarbamoyloxy)azetidine-1-carboxylate (CID 126573477) is [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(methylcarbamoyloxy)azetidine-1-carboxylate.
What is the SMILES notation for [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(methylcarbamoyloxy)azetidine-1-carboxylate?
The canonical SMILES for [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(methylcarbamoyloxy)azetidine-1-carboxylate is CNC(=O)OC1CN(C(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@@]3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)C1.
What is the InChIKey of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(methylcarbamoyloxy)azetidine-1-carboxylate?
The InChIKey is IICQEUKOFPDOIT-YMDUPTGGSA-N. The full InChI is InChI=1S/C22H34N2O7/c1-13(2)6-7-16-21(3,31-16)18-17(27-5)15(8-9-22(18)12-28-22)30-20(26)24-10-14(11-24)29-19(25)23-4/h6,14-18H,7-12H2,1-5H3,(H,23,25)/t15-,16-,17-,18-,21+,22+/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(methylcarbamoyloxy)azetidine-1-carboxylate?
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(methylcarbamoyloxy)azetidine-1-carboxylate has a molecular weight of 438.52 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(methylcarbamoyloxy)azetidine-1-carboxylate is sourced from PubChem (CID 126573477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).