(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-N-[1-(4-nitrophenyl)ethenyl]-1-oxaspiro[2.5]octan-6-amine

C24H32N2O5 — CID 143815031

IUPAC(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-N-[1-(4-nitrophenyl)ethenyl]-1-oxaspiro[2.5]octan-6-amine
SMILESC=C(N[C@@H]1CC[C@]2(CO2)[C@@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H32N2O5/c1-15(2)6-11-20-23(4,31-20)22-21(29-5)19(12-13-24(22)14-30-24)25-16(3)17-7-9-18(10-8-17)26(27)28/h6-10,19-22,25H,3,11-14H2,1-2,4-5H3/t19-,20-,21-,22-,23+,24+/m1/s1
InChIKeyADSADLZIROAOHF-SJUWYAIISA-N
MW428.53 g/mol
LogP4.23
Rot. Bonds8

About (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-N-[1-(4-nitrophenyl)ethenyl]-1-oxaspiro[2.5]octan-6-amine

(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-N-[1-(4-nitrophenyl)ethenyl]-1-oxaspiro[2.5]octan-6-amine (PubChem CID 143815031) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 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]-N-[1-(4-nitrophenyl)ethenyl]-1-oxaspiro[2.5]octan-6-amine.

Molecular Properties

Compound Name(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-N-[1-(4-nitrophenyl)ethenyl]-1-oxaspiro[2.5]octan-6-amine
PubChem CID143815031
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Name(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-N-[1-(4-nitrophenyl)ethenyl]-1-oxaspiro[2.5]octan-6-amine
SMILESC=C(N[C@@H]1CC[C@]2(CO2)[C@@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H32N2O5/c1-15(2)6-11-20-23(4,31-20)22-21(29-5)19(12-13-24(22)14-30-24)25-16(3)17-7-9-18(10-8-17)26(27)28/h6-10,19-22,25H,3,11-14H2,1-2,4-5H3/t19-,20-,21-,22-,23+,24+/m1/s1
InChIKeyADSADLZIROAOHF-SJUWYAIISA-N
XLogP4.23
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-N-[1-(4-nitrophenyl)ethenyl]-1-oxaspiro[2.5]octan-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-4-nitrobenzamide
CID 89173308
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate
CID 19065979
[(3R,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-(4-nitroanilino)acetate
CID 142224130
2-chloro-N-[(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]acetamide
CID 159132695
(3R,4S,5R)-5-methoxy-6-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
CID 88931531
[(3R,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-(4,5-dimethoxy-2-nitroanilino)acetate
CID 142224128
[(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] 2-(4-chloroanilino)acetate
CID 10275662
10-O-[(3S,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] 1-O-methyl (2E,4E,6E,8Z)-deca-2,4,6,8-tetraenedioate
CID 101079115
(2R)-2-amino-3-methylbutanamide;(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-ol;[(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] (3R)-3-carbamoyl-4-methylpentanoate;[(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] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;hydrochloride
CID 158659901
(1R,2R,3S,4R)-1-(chloromethyl)-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1,4-diol
CID 162902741
(1R,2R,3S,4R)-1-(iodomethyl)-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1,4-diol
CID 139735162
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-oxopropylamino)acetate
CID 23547015

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]-N-[1-(4-nitrophenyl)ethenyl]-1-oxaspiro[2.5]octan-6-amine?
The IUPAC name of (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-N-[1-(4-nitrophenyl)ethenyl]-1-oxaspiro[2.5]octan-6-amine (CID 143815031) is (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-N-[1-(4-nitrophenyl)ethenyl]-1-oxaspiro[2.5]octan-6-amine.
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]-N-[1-(4-nitrophenyl)ethenyl]-1-oxaspiro[2.5]octan-6-amine?
The canonical SMILES for (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-N-[1-(4-nitrophenyl)ethenyl]-1-oxaspiro[2.5]octan-6-amine is C=C(N[C@@H]1CC[C@]2(CO2)[C@@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-N-[1-(4-nitrophenyl)ethenyl]-1-oxaspiro[2.5]octan-6-amine?
The InChIKey is ADSADLZIROAOHF-SJUWYAIISA-N. The full InChI is InChI=1S/C24H32N2O5/c1-15(2)6-11-20-23(4,31-20)22-21(29-5)19(12-13-24(22)14-30-24)25-16(3)17-7-9-18(10-8-17)26(27)28/h6-10,19-22,25H,3,11-14H2,1-2,4-5H3/t19-,20-,21-,22-,23+,24+/m1/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]-N-[1-(4-nitrophenyl)ethenyl]-1-oxaspiro[2.5]octan-6-amine?
(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-N-[1-(4-nitrophenyl)ethenyl]-1-oxaspiro[2.5]octan-6-amine has a molecular weight of 428.53 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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]-N-[1-(4-nitrophenyl)ethenyl]-1-oxaspiro[2.5]octan-6-amine is sourced from PubChem (CID 143815031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).