[(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-propan-2-ylcarbamate

C20H33NO5 — CID 45482961

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-propan-2-ylcarbamate
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)CO2
InChIInChI=1S/C20H33NO5/c1-12(2)7-8-15-19(5,26-15)17-16(23-6)14(9-10-20(17)11-24-20)25-18(22)21-13(3)4/h7,13-17H,8-11H2,1-6H3,(H,21,22)/t14-,15-,16-,17+,19+,20+/m1/s1
InChIKeyOQSCPSYPZIUHKX-KHKZNYETSA-N
MW367.49 g/mol
LogP3.20
Rot. Bonds6

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-propan-2-ylcarbamate

[(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-propan-2-ylcarbamate (PubChem CID 45482961) has the molecular formula C20H33NO5 and a molecular weight of 367.49 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-propan-2-ylcarbamate.

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-propan-2-ylcarbamate
PubChem CID45482961
Molecular FormulaC20H33NO5
Molecular Weight367.49 g/mol
Exact Mass367.24
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-propan-2-ylcarbamate
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)CO2
InChIInChI=1S/C20H33NO5/c1-12(2)7-8-15-19(5,26-15)17-16(23-6)14(9-10-20(17)11-24-20)25-18(22)21-13(3)4/h7,13-17H,8-11H2,1-6H3,(H,21,22)/t14-,15-,16-,17+,19+,20+/m1/s1
InChIKeyOQSCPSYPZIUHKX-KHKZNYETSA-N
XLogP3.20
TPSA72.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.20
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 [(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-propan-2-ylcarbamate with MolForge

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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-propan-2-ylcarbamate?
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-propan-2-ylcarbamate (CID 45482961) 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-propan-2-ylcarbamate.
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-propan-2-ylcarbamate?
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-propan-2-ylcarbamate 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)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-propan-2-ylcarbamate?
The InChIKey is OQSCPSYPZIUHKX-KHKZNYETSA-N. The full InChI is InChI=1S/C20H33NO5/c1-12(2)7-8-15-19(5,26-15)17-16(23-6)14(9-10-20(17)11-24-20)25-18(22)21-13(3)4/h7,13-17H,8-11H2,1-6H3,(H,21,22)/t14-,15-,16-,17+,19+,20+/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-propan-2-ylcarbamate?
[(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-propan-2-ylcarbamate has a molecular weight of 367.49 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-propan-2-ylcarbamate is sourced from PubChem (CID 45482961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).