[(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

C26H36N2O9 — CID 142224128

IUPAC[(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
SMILESCOc1cc(NCC(=O)O[C@@H]2CC[C@]3(CO3)C(C3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C26H36N2O9/c1-15(2)7-8-21-25(3,37-21)24-23(34-6)18(9-10-26(24)14-35-26)36-22(29)13-27-16-11-19(32-4)20(33-5)12-17(16)28(30)31/h7,11-12,18,21,23-24,27H,8-10,13-14H2,1-6H3/t18-,21-,23-,24?,25?,26+/m1/s1
InChIKeyDVSJSFYYTBCWDA-WHYDQJIWSA-N
MW520.58 g/mol
LogP3.64
Rot. Bonds11

About [(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

[(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 (PubChem CID 142224128) has the molecular formula C26H36N2O9 and a molecular weight of 520.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID142224128
Molecular FormulaC26H36N2O9
Molecular Weight520.58 g/mol
Exact Mass520.24
IUPAC Name[(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
SMILESCOc1cc(NCC(=O)O[C@@H]2CC[C@]3(CO3)C(C3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C26H36N2O9/c1-15(2)7-8-21-25(3,37-21)24-23(34-6)18(9-10-26(24)14-35-26)36-22(29)13-27-16-11-19(32-4)20(33-5)12-17(16)28(30)31/h7,11-12,18,21,23-24,27H,8-10,13-14H2,1-6H3/t18-,21-,23-,24?,25?,26+/m1/s1
InChIKeyDVSJSFYYTBCWDA-WHYDQJIWSA-N
XLogP3.64
TPSA134.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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,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 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

[(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
[(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
[(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-methoxy-3,5-di(propan-2-yl)anilino]acetate
CID 10208670
[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
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(1,3-benzodioxol-5-ylamino)acetate
CID 23546974
[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
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,3-dimethylbutan-2-ylamino)acetate
CID 23547021
[(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-[(2-methyl-4-oxopentan-2-yl)amino]acetate
CID 10225079
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-[(2-methoxy-2-methylpropyl)amino]acetate
CID 23547012
[(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
[(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-(2,2-dimethoxyethylamino)acetate
CID 163985525
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate
CID 76815730

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cc(NCC(=O)O[C@@H]2CC[C@]3(CO3)C(C3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [(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?
The InChIKey is DVSJSFYYTBCWDA-WHYDQJIWSA-N. The full InChI is InChI=1S/C26H36N2O9/c1-15(2)7-8-21-25(3,37-21)24-23(34-6)18(9-10-26(24)14-35-26)36-22(29)13-27-16-11-19(32-4)20(33-5)12-17(16)28(30)31/h7,11-12,18,21,23-24,27H,8-10,13-14H2,1-6H3/t18-,21-,23-,24?,25?,26+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 520.58 g/mol, XLogP of 3.64, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 142224128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).