[(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-carbamoyloxyazetidine-1-carboxylate

C21H32N2O7 — CID 126573314

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-carbamoyloxyazetidine-1-carboxylate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(OC(N)=O)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C21H32N2O7/c1-12(2)5-6-15-20(3,30-15)17-16(26-4)14(7-8-21(17)11-27-21)29-19(25)23-9-13(10-23)28-18(22)24/h5,13-17H,6-11H2,1-4H3,(H2,22,24)/t14-,15-,16-,17-,20+,21+/m1/s1
InChIKeyDLBDNKDHFGZSEP-LKTQXZJLSA-N
MW424.49 g/mol
LogP1.98
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-carbamoyloxyazetidine-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-carbamoyloxyazetidine-1-carboxylate (PubChem CID 126573314) has the molecular formula C21H32N2O7 and a molecular weight of 424.49 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-carbamoyloxyazetidine-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-carbamoyloxyazetidine-1-carboxylate
PubChem CID126573314
Molecular FormulaC21H32N2O7
Molecular Weight424.49 g/mol
Exact Mass424.22
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-carbamoyloxyazetidine-1-carboxylate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(OC(N)=O)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C21H32N2O7/c1-12(2)5-6-15-20(3,30-15)17-16(26-4)14(7-8-21(17)11-27-21)29-19(25)23-9-13(10-23)28-18(22)24/h5,13-17H,6-11H2,1-4H3,(H2,22,24)/t14-,15-,16-,17-,20+,21+/m1/s1
InChIKeyDLBDNKDHFGZSEP-LKTQXZJLSA-N
XLogP1.98
TPSA116.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 51.98
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-carbamoyloxyazetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-carbamoyloxyazetidine-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-carbamoyloxyazetidine-1-carboxylate (CID 126573314) 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-carbamoyloxyazetidine-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-carbamoyloxyazetidine-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-carbamoyloxyazetidine-1-carboxylate is CO[C@@H]1[C@H](OC(=O)N2CC(OC(N)=O)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.
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-carbamoyloxyazetidine-1-carboxylate?
The InChIKey is DLBDNKDHFGZSEP-LKTQXZJLSA-N. The full InChI is InChI=1S/C21H32N2O7/c1-12(2)5-6-15-20(3,30-15)17-16(26-4)14(7-8-21(17)11-27-21)29-19(25)23-9-13(10-23)28-18(22)24/h5,13-17H,6-11H2,1-4H3,(H2,22,24)/t14-,15-,16-,17-,20+,21+/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-carbamoyloxyazetidine-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-carbamoyloxyazetidine-1-carboxylate has a molecular weight of 424.49 g/mol, XLogP of 1.98, 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-carbamoyloxyazetidine-1-carboxylate is sourced from PubChem (CID 126573314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).