[(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

C24H32N2O7 — CID 142224130

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-nitroanilino)acetate
SMILESCO[C@H]1C(C2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)CNc1ccc([N+](=O)[O-])cc1)CO2
InChIInChI=1S/C24H32N2O7/c1-15(2)5-10-19-23(3,33-19)22-21(30-4)18(11-12-24(22)14-31-24)32-20(27)13-25-16-6-8-17(9-7-16)26(28)29/h5-9,18-19,21-22,25H,10-14H2,1-4H3/t18-,19-,21-,22?,23?,24+/m1/s1
InChIKeyJTBZIUPNFYDIOV-VUIGJTSOSA-N
MW460.53 g/mol
LogP3.63
Rot. Bonds9

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-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-nitroanilino)acetate (PubChem CID 142224130) has the molecular formula C24H32N2O7 and a molecular weight of 460.53 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-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-nitroanilino)acetate
PubChem CID142224130
Molecular FormulaC24H32N2O7
Molecular Weight460.53 g/mol
Exact Mass460.22
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-nitroanilino)acetate
SMILESCO[C@H]1C(C2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)CNc1ccc([N+](=O)[O-])cc1)CO2
InChIInChI=1S/C24H32N2O7/c1-15(2)5-10-19-23(3,33-19)22-21(30-4)18(11-12-24(22)14-31-24)32-20(27)13-25-16-6-8-17(9-7-16)26(28)29/h5-9,18-19,21-22,25H,10-14H2,1-4H3/t18-,19-,21-,22?,23?,24+/m1/s1
InChIKeyJTBZIUPNFYDIOV-VUIGJTSOSA-N
XLogP3.63
TPSA115.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

[(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
[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-(4,5-dimethoxy-2-nitroanilino)acetate
CID 142224128
[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
[(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
[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(propan-2-ylamino)acetate
CID 58680456
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
[(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
[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-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2,2-dimethylpropanoate
CID 58630479

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-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-nitroanilino)acetate (CID 142224130) 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-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-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-nitroanilino)acetate is CO[C@H]1C(C2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)CNc1ccc([N+](=O)[O-])cc1)CO2.
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-nitroanilino)acetate?
The InChIKey is JTBZIUPNFYDIOV-VUIGJTSOSA-N. The full InChI is InChI=1S/C24H32N2O7/c1-15(2)5-10-19-23(3,33-19)22-21(30-4)18(11-12-24(22)14-31-24)32-20(27)13-25-16-6-8-17(9-7-16)26(28)29/h5-9,18-19,21-22,25H,10-14H2,1-4H3/t18-,19-,21-,22?,23?,24+/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-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-nitroanilino)acetate has a molecular weight of 460.53 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-nitroanilino)acetate is sourced from PubChem (CID 142224130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).