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

C22H35NO5 — CID 174244899

IUPAC[(4S,5S,6R)-5-methoxy-4-[(1R,2R)-1-methyl-2-(3-methylbut-2-enyl)cyclobutyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxyazetidine-1-carboxylate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(O)C2)CCC2(CO2)[C@H]1[C@]1(C)CC[C@@H]1CC=C(C)C
InChIInChI=1S/C22H35NO5/c1-14(2)5-6-15-7-9-21(15,3)19-18(26-4)17(8-10-22(19)13-27-22)28-20(25)23-11-16(24)12-23/h5,15-19,24H,6-13H2,1-4H3/t15-,17+,18+,19+,21+,22?/m0/s1
InChIKeyNBFIPIZHCQITDZ-HARWTWIBSA-N
MW393.52 g/mol
LogP3.13
Rot. Bonds5

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

[(4S,5S,6R)-5-methoxy-4-[(1R,2R)-1-methyl-2-(3-methylbut-2-enyl)cyclobutyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxyazetidine-1-carboxylate (PubChem CID 174244899) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is [(4S,5S,6R)-5-methoxy-4-[(1R,2R)-1-methyl-2-(3-methylbut-2-enyl)cyclobutyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Name[(4S,5S,6R)-5-methoxy-4-[(1R,2R)-1-methyl-2-(3-methylbut-2-enyl)cyclobutyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxyazetidine-1-carboxylate
PubChem CID174244899
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Name[(4S,5S,6R)-5-methoxy-4-[(1R,2R)-1-methyl-2-(3-methylbut-2-enyl)cyclobutyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxyazetidine-1-carboxylate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(O)C2)CCC2(CO2)[C@H]1[C@]1(C)CC[C@@H]1CC=C(C)C
InChIInChI=1S/C22H35NO5/c1-14(2)5-6-15-7-9-21(15,3)19-18(26-4)17(8-10-22(19)13-27-22)28-20(25)23-11-16(24)12-23/h5,15-19,24H,6-13H2,1-4H3/t15-,17+,18+,19+,21+,22?/m0/s1
InChIKeyNBFIPIZHCQITDZ-HARWTWIBSA-N
XLogP3.13
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(4S,5S,6R)-5-methoxy-4-[(1R,2R)-1-methyl-2-(3-methylbut-2-enyl)cyclobutyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxyazetidine-1-carboxylate?
The IUPAC name of [(4S,5S,6R)-5-methoxy-4-[(1R,2R)-1-methyl-2-(3-methylbut-2-enyl)cyclobutyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxyazetidine-1-carboxylate (CID 174244899) is [(4S,5S,6R)-5-methoxy-4-[(1R,2R)-1-methyl-2-(3-methylbut-2-enyl)cyclobutyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for [(4S,5S,6R)-5-methoxy-4-[(1R,2R)-1-methyl-2-(3-methylbut-2-enyl)cyclobutyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for [(4S,5S,6R)-5-methoxy-4-[(1R,2R)-1-methyl-2-(3-methylbut-2-enyl)cyclobutyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxyazetidine-1-carboxylate is CO[C@@H]1[C@H](OC(=O)N2CC(O)C2)CCC2(CO2)[C@H]1[C@]1(C)CC[C@@H]1CC=C(C)C.
What is the InChIKey of [(4S,5S,6R)-5-methoxy-4-[(1R,2R)-1-methyl-2-(3-methylbut-2-enyl)cyclobutyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxyazetidine-1-carboxylate?
The InChIKey is NBFIPIZHCQITDZ-HARWTWIBSA-N. The full InChI is InChI=1S/C22H35NO5/c1-14(2)5-6-15-7-9-21(15,3)19-18(26-4)17(8-10-22(19)13-27-22)28-20(25)23-11-16(24)12-23/h5,15-19,24H,6-13H2,1-4H3/t15-,17+,18+,19+,21+,22?/m0/s1.
What are the key properties of [(4S,5S,6R)-5-methoxy-4-[(1R,2R)-1-methyl-2-(3-methylbut-2-enyl)cyclobutyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxyazetidine-1-carboxylate?
[(4S,5S,6R)-5-methoxy-4-[(1R,2R)-1-methyl-2-(3-methylbut-2-enyl)cyclobutyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxyazetidine-1-carboxylate has a molecular weight of 393.52 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R)-5-methoxy-4-[(1R,2R)-1-methyl-2-(3-methylbut-2-enyl)cyclobutyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 174244899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).