[(3R,4R,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-(1-amino-2-methyl-1-oxopropan-2-yl)carbamate

C21H34N2O6 — CID 45482954

IUPAC[(3R,4R,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-(1-amino-2-methyl-1-oxopropan-2-yl)carbamate
SMILESCO[C@H]1[C@@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)NC(C)(C)C(N)=O)CO2
InChIInChI=1S/C21H34N2O6/c1-12(2)7-8-14-20(5,29-14)16-15(26-6)13(9-10-21(16)11-27-21)28-18(25)23-19(3,4)17(22)24/h7,13-16H,8-11H2,1-6H3,(H2,22,24)(H,23,25)/t13-,14-,15-,16+,20+,21+/m1/s1
InChIKeyNUFKKKWTRRMEDB-CGZTVDABSA-N
MW410.51 g/mol
LogP2.05
Rot. Bonds7

About [(3R,4R,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-(1-amino-2-methyl-1-oxopropan-2-yl)carbamate

[(3R,4R,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-(1-amino-2-methyl-1-oxopropan-2-yl)carbamate (PubChem CID 45482954) has the molecular formula C21H34N2O6 and a molecular weight of 410.51 g/mol. Its IUPAC name is [(3R,4R,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-(1-amino-2-methyl-1-oxopropan-2-yl)carbamate.

Molecular Properties

Compound Name[(3R,4R,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-(1-amino-2-methyl-1-oxopropan-2-yl)carbamate
PubChem CID45482954
Molecular FormulaC21H34N2O6
Molecular Weight410.51 g/mol
Exact Mass410.24
IUPAC Name[(3R,4R,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-(1-amino-2-methyl-1-oxopropan-2-yl)carbamate
SMILESCO[C@H]1[C@@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)NC(C)(C)C(N)=O)CO2
InChIInChI=1S/C21H34N2O6/c1-12(2)7-8-14-20(5,29-14)16-15(26-6)13(9-10-21(16)11-27-21)28-18(25)23-19(3,4)17(22)24/h7,13-16H,8-11H2,1-6H3,(H2,22,24)(H,23,25)/t13-,14-,15-,16+,20+,21+/m1/s1
InChIKeyNUFKKKWTRRMEDB-CGZTVDABSA-N
XLogP2.05
TPSA115.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,4R,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-(1-amino-2-methyl-1-oxopropan-2-yl)carbamate?
The IUPAC name of [(3R,4R,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-(1-amino-2-methyl-1-oxopropan-2-yl)carbamate (CID 45482954) is [(3R,4R,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-(1-amino-2-methyl-1-oxopropan-2-yl)carbamate.
What is the SMILES notation for [(3R,4R,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-(1-amino-2-methyl-1-oxopropan-2-yl)carbamate?
The canonical SMILES for [(3R,4R,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-(1-amino-2-methyl-1-oxopropan-2-yl)carbamate is CO[C@H]1[C@@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)NC(C)(C)C(N)=O)CO2.
What is the InChIKey of [(3R,4R,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-(1-amino-2-methyl-1-oxopropan-2-yl)carbamate?
The InChIKey is NUFKKKWTRRMEDB-CGZTVDABSA-N. The full InChI is InChI=1S/C21H34N2O6/c1-12(2)7-8-14-20(5,29-14)16-15(26-6)13(9-10-21(16)11-27-21)28-18(25)23-19(3,4)17(22)24/h7,13-16H,8-11H2,1-6H3,(H2,22,24)(H,23,25)/t13-,14-,15-,16+,20+,21+/m1/s1.
What are the key properties of [(3R,4R,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-(1-amino-2-methyl-1-oxopropan-2-yl)carbamate?
[(3R,4R,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-(1-amino-2-methyl-1-oxopropan-2-yl)carbamate has a molecular weight of 410.51 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,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-(1-amino-2-methyl-1-oxopropan-2-yl)carbamate is sourced from PubChem (CID 45482954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).