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

C23H30N2O6 — CID 89173308

IUPACN-[(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
SMILESCO[C@H]1[C@H](C2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1NC(=O)c1ccc([N+](=O)[O-])cc1)CO2
InChIInChI=1S/C23H30N2O6/c1-14(2)5-10-18-22(3,31-18)20-19(29-4)17(11-12-23(20)13-30-23)24-21(26)15-6-8-16(9-7-15)25(27)28/h5-9,17-20H,10-13H2,1-4H3,(H,24,26)/t17-,18-,19-,20-,22?,23+/m1/s1
InChIKeyBUPJISDILLJJFA-XUDYBECRSA-N
MW430.50 g/mol
LogP3.40
Rot. Bonds7

About 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

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 (PubChem CID 89173308) has the molecular formula C23H30N2O6 and a molecular weight of 430.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID89173308
Molecular FormulaC23H30N2O6
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC NameN-[(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
SMILESCO[C@H]1[C@H](C2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1NC(=O)c1ccc([N+](=O)[O-])cc1)CO2
InChIInChI=1S/C23H30N2O6/c1-14(2)5-10-18-22(3,31-18)20-19(29-4)17(11-12-23(20)13-30-23)24-21(26)15-6-8-16(9-7-15)25(27)28/h5-9,17-20H,10-13H2,1-4H3,(H,24,26)/t17-,18-,19-,20-,22?,23+/m1/s1
InChIKeyBUPJISDILLJJFA-XUDYBECRSA-N
XLogP3.40
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.40
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@H]1[C@H](C2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1NC(=O)c1ccc([N+](=O)[O-])cc1)CO2.
What is the InChIKey of 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?
The InChIKey is BUPJISDILLJJFA-XUDYBECRSA-N. The full InChI is InChI=1S/C23H30N2O6/c1-14(2)5-10-18-22(3,31-18)20-19(29-4)17(11-12-23(20)13-30-23)24-21(26)15-6-8-16(9-7-15)25(27)28/h5-9,17-20H,10-13H2,1-4H3,(H,24,26)/t17-,18-,19-,20-,22?,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 430.50 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89173308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).