[(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-tert-butylcarbamate

C21H35NO5 — CID 45482966

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-tert-butylcarbamate
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)CO2
InChIInChI=1S/C21H35NO5/c1-13(2)8-9-15-20(6,27-15)17-16(24-7)14(10-11-21(17)12-25-21)26-18(23)22-19(3,4)5/h8,14-17H,9-12H2,1-7H3,(H,22,23)/t14-,15-,16-,17+,20+,21+/m1/s1
InChIKeyFFNXEFMHGYPTHA-NDJIEACQSA-N
MW381.51 g/mol
LogP3.59
Rot. Bonds5

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-tert-butylcarbamate

[(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-tert-butylcarbamate (PubChem CID 45482966) has the molecular formula C21H35NO5 and a molecular weight of 381.51 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-tert-butylcarbamate.

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-tert-butylcarbamate
PubChem CID45482966
Molecular FormulaC21H35NO5
Molecular Weight381.51 g/mol
Exact Mass381.25
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-tert-butylcarbamate
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)CO2
InChIInChI=1S/C21H35NO5/c1-13(2)8-9-15-20(6,27-15)17-16(24-7)14(10-11-21(17)12-25-21)26-18(23)22-19(3,4)5/h8,14-17H,9-12H2,1-7H3,(H,22,23)/t14-,15-,16-,17+,20+,21+/m1/s1
InChIKeyFFNXEFMHGYPTHA-NDJIEACQSA-N
XLogP3.59
TPSA72.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.59
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-tert-butylcarbamate with MolForge

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Launch Full Analysis

Related Compounds

Lodamin
CID 369976
Agm-1470
CID 51049439
Agm 1883
CID 125367
[(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-(2-chloroacetyl)carbamate
CID 14942882
[(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-carbonochloridoylcarbamate
CID 44385040
[(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-carbamoylcyclopentyl)carbamate
CID 45482955
[(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
[(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-[(2R)-1-hydroxy-3-methylbutan-2-yl]carbamate
CID 45482963
[(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] N-(2-chloroacetyl)carbamate
CID 9909054
5-Methoxy-4-(2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl)-1-oxaspiro(2.5)octan-6-yl (chloroacetyl)carbamate
CID 60791
FR-118487
CID 9884321
[(3R,4S,5S,6R)-5-methoxy-4-[(2E)-6-methylhepta-2,5-dien-2-yl]-1-oxaspiro[2.5]octan-6-yl] carbamate
CID 44385026

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-tert-butylcarbamate?
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-tert-butylcarbamate (CID 45482966) 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-tert-butylcarbamate.
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-tert-butylcarbamate?
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-tert-butylcarbamate 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)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-tert-butylcarbamate?
The InChIKey is FFNXEFMHGYPTHA-NDJIEACQSA-N. The full InChI is InChI=1S/C21H35NO5/c1-13(2)8-9-15-20(6,27-15)17-16(24-7)14(10-11-21(17)12-25-21)26-18(23)22-19(3,4)5/h8,14-17H,9-12H2,1-7H3,(H,22,23)/t14-,15-,16-,17+,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-tert-butylcarbamate?
[(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-tert-butylcarbamate has a molecular weight of 381.51 g/mol, XLogP of 3.59, 5 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-tert-butylcarbamate is sourced from PubChem (CID 45482966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).