[(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] (3S)-4-methyl-3-[1-(2-methylpropyl)imidazol-4-yl]pentanoate

C29H46N2O5 — CID 159661609

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] (3S)-4-methyl-3-[1-(2-methylpropyl)imidazol-4-yl]pentanoate
SMILESCO[C@@H]1[C@H](OC(=O)C[C@H](c2cn(CC(C)C)cn2)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C29H46N2O5/c1-18(2)9-10-24-28(7,36-24)27-26(33-8)23(11-12-29(27)16-34-29)35-25(32)13-21(20(5)6)22-15-31(17-30-22)14-19(3)4/h9,15,17,19-21,23-24,26-27H,10-14,16H2,1-8H3/t21-,23+,24+,26+,27+,28-,29-/m0/s1
InChIKeyMSWLXCIMOYAASI-DBZBCYJNSA-N
MW502.70 g/mol
LogP5.29
Rot. Bonds11

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] (3S)-4-methyl-3-[1-(2-methylpropyl)imidazol-4-yl]pentanoate

[(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] (3S)-4-methyl-3-[1-(2-methylpropyl)imidazol-4-yl]pentanoate (PubChem CID 159661609) has the molecular formula C29H46N2O5 and a molecular weight of 502.70 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] (3S)-4-methyl-3-[1-(2-methylpropyl)imidazol-4-yl]pentanoate.

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] (3S)-4-methyl-3-[1-(2-methylpropyl)imidazol-4-yl]pentanoate
PubChem CID159661609
Molecular FormulaC29H46N2O5
Molecular Weight502.70 g/mol
Exact Mass502.34
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] (3S)-4-methyl-3-[1-(2-methylpropyl)imidazol-4-yl]pentanoate
SMILESCO[C@@H]1[C@H](OC(=O)C[C@H](c2cn(CC(C)C)cn2)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C29H46N2O5/c1-18(2)9-10-24-28(7,36-24)27-26(33-8)23(11-12-29(27)16-34-29)35-25(32)13-21(20(5)6)22-15-31(17-30-22)14-19(3)4/h9,15,17,19-21,23-24,26-27H,10-14,16H2,1-8H3/t21-,23+,24+,26+,27+,28-,29-/m0/s1
InChIKeyMSWLXCIMOYAASI-DBZBCYJNSA-N
XLogP5.29
TPSA78.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 55.29
H-Bond Donors ≤ 50
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,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3S)-4-methyl-3-[1-(2-methylpropyl)imidazol-4-yl]pentanoate with MolForge

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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] (3S)-4-methyl-3-[1-(2-methylpropyl)imidazol-4-yl]pentanoate?
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] (3S)-4-methyl-3-[1-(2-methylpropyl)imidazol-4-yl]pentanoate (CID 159661609) 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] (3S)-4-methyl-3-[1-(2-methylpropyl)imidazol-4-yl]pentanoate.
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] (3S)-4-methyl-3-[1-(2-methylpropyl)imidazol-4-yl]pentanoate?
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] (3S)-4-methyl-3-[1-(2-methylpropyl)imidazol-4-yl]pentanoate is CO[C@@H]1[C@H](OC(=O)C[C@H](c2cn(CC(C)C)cn2)C(C)C)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] (3S)-4-methyl-3-[1-(2-methylpropyl)imidazol-4-yl]pentanoate?
The InChIKey is MSWLXCIMOYAASI-DBZBCYJNSA-N. The full InChI is InChI=1S/C29H46N2O5/c1-18(2)9-10-24-28(7,36-24)27-26(33-8)23(11-12-29(27)16-34-29)35-25(32)13-21(20(5)6)22-15-31(17-30-22)14-19(3)4/h9,15,17,19-21,23-24,26-27H,10-14,16H2,1-8H3/t21-,23+,24+,26+,27+,28-,29-/m0/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] (3S)-4-methyl-3-[1-(2-methylpropyl)imidazol-4-yl]pentanoate?
[(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] (3S)-4-methyl-3-[1-(2-methylpropyl)imidazol-4-yl]pentanoate has a molecular weight of 502.70 g/mol, XLogP of 5.29, 11 rotatable bonds, 0 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,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3S)-4-methyl-3-[1-(2-methylpropyl)imidazol-4-yl]pentanoate is sourced from PubChem (CID 159661609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).