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

C22H35NO5 — CID 165062828

IUPAC[(4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-1-carboxylate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(C)(O)C2)CCC2(CO2)[C@H]1[C@@]1(C)C[C@@H]1CC=C(C)C
InChIInChI=1S/C22H35NO5/c1-14(2)6-7-15-10-21(15,4)18-17(26-5)16(8-9-22(18)13-27-22)28-19(24)23-11-20(3,25)12-23/h6,15-18,25H,7-13H2,1-5H3/t15-,16+,17+,18+,21-,22?/m0/s1
InChIKeyRMEBJWVSGXAKCR-MAPWPYJZSA-N
MW393.52 g/mol
LogP3.13
Rot. Bonds5

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

[(4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-1-carboxylate (PubChem CID 165062828) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is [(4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-1-carboxylate.

Molecular Properties

Compound Name[(4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-1-carboxylate
PubChem CID165062828
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Name[(4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-1-carboxylate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(C)(O)C2)CCC2(CO2)[C@H]1[C@@]1(C)C[C@@H]1CC=C(C)C
InChIInChI=1S/C22H35NO5/c1-14(2)6-7-15-10-21(15,4)18-17(26-5)16(8-9-22(18)13-27-22)28-19(24)23-11-20(3,25)12-23/h6,15-18,25H,7-13H2,1-5H3/t15-,16+,17+,18+,21-,22?/m0/s1
InChIKeyRMEBJWVSGXAKCR-MAPWPYJZSA-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'}

Analyze [(4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-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 [(4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-1-carboxylate?
The IUPAC name of [(4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-1-carboxylate (CID 165062828) is [(4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-1-carboxylate.
What is the SMILES notation for [(4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-1-carboxylate?
The canonical SMILES for [(4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-1-carboxylate is CO[C@@H]1[C@H](OC(=O)N2CC(C)(O)C2)CCC2(CO2)[C@H]1[C@@]1(C)C[C@@H]1CC=C(C)C.
What is the InChIKey of [(4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-1-carboxylate?
The InChIKey is RMEBJWVSGXAKCR-MAPWPYJZSA-N. The full InChI is InChI=1S/C22H35NO5/c1-14(2)6-7-15-10-21(15,4)18-17(26-5)16(8-9-22(18)13-27-22)28-19(24)23-11-20(3,25)12-23/h6,15-18,25H,7-13H2,1-5H3/t15-,16+,17+,18+,21-,22?/m0/s1.
What are the key properties of [(4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-1-carboxylate?
[(4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-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-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-1-carboxylate is sourced from PubChem (CID 165062828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).