[(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-[(2-hydroxy-2-methylpropyl)carbamoyloxy]azetidine-1-carboxylate

C25H40N2O8 — CID 126573239

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-[(2-hydroxy-2-methylpropyl)carbamoyloxy]azetidine-1-carboxylate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(OC(=O)NCC(C)(C)O)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C25H40N2O8/c1-15(2)7-8-18-24(5,35-18)20-19(31-6)17(9-10-25(20)14-32-25)34-22(29)27-11-16(12-27)33-21(28)26-13-23(3,4)30/h7,16-20,30H,8-14H2,1-6H3,(H,26,28)/t17-,18-,19-,20-,24+,25+/m1/s1
InChIKeyBJBKSQYDLYJECJ-NWGRYQSDSA-N
MW496.60 g/mol
LogP2.38
Rot. Bonds8

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-[(2-hydroxy-2-methylpropyl)carbamoyloxy]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-[(2-hydroxy-2-methylpropyl)carbamoyloxy]azetidine-1-carboxylate (PubChem CID 126573239) has the molecular formula C25H40N2O8 and a molecular weight of 496.60 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-[(2-hydroxy-2-methylpropyl)carbamoyloxy]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-[(2-hydroxy-2-methylpropyl)carbamoyloxy]azetidine-1-carboxylate
PubChem CID126573239
Molecular FormulaC25H40N2O8
Molecular Weight496.60 g/mol
Exact Mass496.28
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-[(2-hydroxy-2-methylpropyl)carbamoyloxy]azetidine-1-carboxylate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(OC(=O)NCC(C)(C)O)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C25H40N2O8/c1-15(2)7-8-18-24(5,35-18)20-19(31-6)17(9-10-25(20)14-32-25)34-22(29)27-11-16(12-27)33-21(28)26-13-23(3,4)30/h7,16-20,30H,8-14H2,1-6H3,(H,26,28)/t17-,18-,19-,20-,24+,25+/m1/s1
InChIKeyBJBKSQYDLYJECJ-NWGRYQSDSA-N
XLogP2.38
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-[(2-hydroxy-2-methylpropyl)carbamoyloxy]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-[(2-hydroxy-2-methylpropyl)carbamoyloxy]azetidine-1-carboxylate (CID 126573239) 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-[(2-hydroxy-2-methylpropyl)carbamoyloxy]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-[(2-hydroxy-2-methylpropyl)carbamoyloxy]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-[(2-hydroxy-2-methylpropyl)carbamoyloxy]azetidine-1-carboxylate is CO[C@@H]1[C@H](OC(=O)N2CC(OC(=O)NCC(C)(C)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-[(2-hydroxy-2-methylpropyl)carbamoyloxy]azetidine-1-carboxylate?
The InChIKey is BJBKSQYDLYJECJ-NWGRYQSDSA-N. The full InChI is InChI=1S/C25H40N2O8/c1-15(2)7-8-18-24(5,35-18)20-19(31-6)17(9-10-25(20)14-32-25)34-22(29)27-11-16(12-27)33-21(28)26-13-23(3,4)30/h7,16-20,30H,8-14H2,1-6H3,(H,26,28)/t17-,18-,19-,20-,24+,25+/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-[(2-hydroxy-2-methylpropyl)carbamoyloxy]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-[(2-hydroxy-2-methylpropyl)carbamoyloxy]azetidine-1-carboxylate has a molecular weight of 496.60 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-[(2-hydroxy-2-methylpropyl)carbamoyloxy]azetidine-1-carboxylate is sourced from PubChem (CID 126573239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).