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

C25H36N2O7 — CID 138719817

IUPAC[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3-oxo-1,2-oxazol-5-yl)ethyl]azetidine-1-carboxylate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(CCc3cc(=O)[nH]o3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)OC1CC=C(C)C
InChIInChI=1S/C25H36N2O7/c1-15(2)5-8-19-24(3,33-19)22-21(30-4)18(9-10-25(22)14-31-25)32-23(29)27-12-16(13-27)6-7-17-11-20(28)26-34-17/h5,11,16,18-19,21-22H,6-10,12-14H2,1-4H3,(H,26,28)/t18-,19?,21-,22-,24+,25+/m1/s1
InChIKeyNWTWXGVDHPQFTD-KOGNIKTJSA-N
MW476.57 g/mol
LogP3.05
Rot. Bonds8

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

[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3-oxo-1,2-oxazol-5-yl)ethyl]azetidine-1-carboxylate (PubChem CID 138719817) has the molecular formula C25H36N2O7 and a molecular weight of 476.57 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3-oxo-1,2-oxazol-5-yl)ethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3-oxo-1,2-oxazol-5-yl)ethyl]azetidine-1-carboxylate
PubChem CID138719817
Molecular FormulaC25H36N2O7
Molecular Weight476.57 g/mol
Exact Mass476.25
IUPAC Name[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3-oxo-1,2-oxazol-5-yl)ethyl]azetidine-1-carboxylate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(CCc3cc(=O)[nH]o3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)OC1CC=C(C)C
InChIInChI=1S/C25H36N2O7/c1-15(2)5-8-19-24(3,33-19)22-21(30-4)18(9-10-25(22)14-31-25)32-23(29)27-12-16(13-27)6-7-17-11-20(28)26-34-17/h5,11,16,18-19,21-22H,6-10,12-14H2,1-4H3,(H,26,28)/t18-,19?,21-,22-,24+,25+/m1/s1
InChIKeyNWTWXGVDHPQFTD-KOGNIKTJSA-N
XLogP3.05
TPSA109.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.05
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)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3-oxo-1,2-oxazol-5-yl)ethyl]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)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3-oxo-1,2-oxazol-5-yl)ethyl]azetidine-1-carboxylate?
The IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3-oxo-1,2-oxazol-5-yl)ethyl]azetidine-1-carboxylate (CID 138719817) is [(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3-oxo-1,2-oxazol-5-yl)ethyl]azetidine-1-carboxylate.
What is the SMILES notation for [(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3-oxo-1,2-oxazol-5-yl)ethyl]azetidine-1-carboxylate?
The canonical SMILES for [(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3-oxo-1,2-oxazol-5-yl)ethyl]azetidine-1-carboxylate is CO[C@@H]1[C@H](OC(=O)N2CC(CCc3cc(=O)[nH]o3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)OC1CC=C(C)C.
What is the InChIKey of [(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3-oxo-1,2-oxazol-5-yl)ethyl]azetidine-1-carboxylate?
The InChIKey is NWTWXGVDHPQFTD-KOGNIKTJSA-N. The full InChI is InChI=1S/C25H36N2O7/c1-15(2)5-8-19-24(3,33-19)22-21(30-4)18(9-10-25(22)14-31-25)32-23(29)27-12-16(13-27)6-7-17-11-20(28)26-34-17/h5,11,16,18-19,21-22H,6-10,12-14H2,1-4H3,(H,26,28)/t18-,19?,21-,22-,24+,25+/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3-oxo-1,2-oxazol-5-yl)ethyl]azetidine-1-carboxylate?
[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3-oxo-1,2-oxazol-5-yl)ethyl]azetidine-1-carboxylate has a molecular weight of 476.57 g/mol, XLogP of 3.05, 8 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)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3-oxo-1,2-oxazol-5-yl)ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 138719817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).