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

C24H39NO6 — CID 118053372

IUPAC[(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
SMILESCO[C@H]1C(C2(C)O[C@@H]2/C=C/C(C)C)[C@]2(CC[C@H]1OC(=O)N1CCCC1C(C)(C)O)CO2
InChIInChI=1S/C24H39NO6/c1-15(2)9-10-18-23(5,31-18)20-19(28-6)16(11-12-24(20)14-29-24)30-21(26)25-13-7-8-17(25)22(3,4)27/h9-10,15-20,27H,7-8,11-14H2,1-6H3/b10-9+/t16-,17?,18-,19-,20?,23?,24+/m1/s1
InChIKeyGFJIURULPPDSPR-GIVFAKAUSA-N
MW437.58 g/mol
LogP3.29
Rot. Bonds6

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

[(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate (PubChem CID 118053372) has the molecular formula C24H39NO6 and a molecular weight of 437.58 g/mol. Its IUPAC name is [(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
PubChem CID118053372
Molecular FormulaC24H39NO6
Molecular Weight437.58 g/mol
Exact Mass437.28
IUPAC Name[(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
SMILESCO[C@H]1C(C2(C)O[C@@H]2/C=C/C(C)C)[C@]2(CC[C@H]1OC(=O)N1CCCC1C(C)(C)O)CO2
InChIInChI=1S/C24H39NO6/c1-15(2)9-10-18-23(5,31-18)20-19(28-6)16(11-12-24(20)14-29-24)30-21(26)25-13-7-8-17(25)22(3,4)27/h9-10,15-20,27H,7-8,11-14H2,1-6H3/b10-9+/t16-,17?,18-,19-,20?,23?,24+/m1/s1
InChIKeyGFJIURULPPDSPR-GIVFAKAUSA-N
XLogP3.29
TPSA84.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-hydroxyazetidine-1-carboxylate
CID 126603782
[5-methoxy-4-[2-methyl-3-(3-methylbut-1-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-1-carboxylate
CID 123271969
[(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate
CID 118053347
[8-[4-[3-[6-(3-hydroxypyrrolidine-1-carbonyl)oxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]-2-methylbut-2-enyl]-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
CID 123759009
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] pyrrolidine-1-carboxylate
CID 123416256
[(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] (2S)-2-(diethylaminomethyl)pyrrolidine-1-carboxylate
CID 126580692
[(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] (2S)-2-[2-(diethylamino)ethyl]pyrrolidine-1-carboxylate
CID 126580766
[(3R,5S,6R)-4-[(3R)-3-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate
CID 158143747
[(3R)-5-methoxy-4-propan-2-yl-1-oxaspiro[2.5]octan-6-yl] (2R)-2-ethylpyrrolidine-1-carboxylate
CID 144731728
[(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] 2,2-dimethylpropanoate
CID 58630479
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-piperidin-1-ylcarbamate
CID 14988889
[(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] N-[(2R)-3-methyl-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]butan-2-yl]carbamate
CID 139297632

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of [(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate (CID 118053372) is [(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for [(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for [(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate is CO[C@H]1C(C2(C)O[C@@H]2/C=C/C(C)C)[C@]2(CC[C@H]1OC(=O)N1CCCC1C(C)(C)O)CO2.
What is the InChIKey of [(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is GFJIURULPPDSPR-GIVFAKAUSA-N. The full InChI is InChI=1S/C24H39NO6/c1-15(2)9-10-18-23(5,31-18)20-19(28-6)16(11-12-24(20)14-29-24)30-21(26)25-13-7-8-17(25)22(3,4)27/h9-10,15-20,27H,7-8,11-14H2,1-6H3/b10-9+/t16-,17?,18-,19-,20?,23?,24+/m1/s1.
What are the key properties of [(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?
[(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 437.58 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 118053372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).