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

C26H36O5 — CID 162058349

IUPAC[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-phenylbutanoate
SMILESCO[C@@H]1[C@H](OC(=O)C[C@@H](C)c2ccccc2)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C26H36O5/c1-17(2)11-12-21-25(4,31-21)24-23(28-5)20(13-14-26(24)16-29-26)30-22(27)15-18(3)19-9-7-6-8-10-19/h6-11,18,20-21,23-24H,12-16H2,1-5H3/t18-,20-,21-,23-,24-,25-,26+/m1/s1
InChIKeyYABHLLMEQIYOJJ-BMXXKRJBSA-N
MW428.57 g/mol
LogP4.80
Rot. Bonds8

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

[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-phenylbutanoate (PubChem CID 162058349) has the molecular formula C26H36O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-phenylbutanoate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-phenylbutanoate
PubChem CID162058349
Molecular FormulaC26H36O5
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Name[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-phenylbutanoate
SMILESCO[C@@H]1[C@H](OC(=O)C[C@@H](C)c2ccccc2)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C26H36O5/c1-17(2)11-12-21-25(4,31-21)24-23(28-5)20(13-14-26(24)16-29-26)30-22(27)15-18(3)19-9-7-6-8-10-19/h6-11,18,20-21,23-24H,12-16H2,1-5H3/t18-,20-,21-,23-,24-,25-,26+/m1/s1
InChIKeyYABHLLMEQIYOJJ-BMXXKRJBSA-N
XLogP4.80
TPSA60.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.80
H-Bond Donors ≤ 50
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 [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-phenylbutanoate?
The IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-phenylbutanoate (CID 162058349) is [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-phenylbutanoate.
What is the SMILES notation for [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-phenylbutanoate?
The canonical SMILES for [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-phenylbutanoate is CO[C@@H]1[C@H](OC(=O)C[C@@H](C)c2ccccc2)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-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-phenylbutanoate?
The InChIKey is YABHLLMEQIYOJJ-BMXXKRJBSA-N. The full InChI is InChI=1S/C26H36O5/c1-17(2)11-12-21-25(4,31-21)24-23(28-5)20(13-14-26(24)16-29-26)30-22(27)15-18(3)19-9-7-6-8-10-19/h6-11,18,20-21,23-24H,12-16H2,1-5H3/t18-,20-,21-,23-,24-,25-,26+/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-phenylbutanoate?
[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-phenylbutanoate has a molecular weight of 428.57 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-phenylbutanoate is sourced from PubChem (CID 162058349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).