8-methoxy-3-nitroso-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione

C19H23NO5 — CID 89192249

IUPAC8-methoxy-3-nitroso-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione
SMILESCOC1CCC2(CC1)OC(=O)C(N=O)(c1cc(C)c(C)cc1C)C2=O
InChIInChI=1S/C19H23NO5/c1-11-9-13(3)15(10-12(11)2)19(20-23)16(21)18(25-17(19)22)7-5-14(24-4)6-8-18/h9-10,14H,5-8H2,1-4H3
InChIKeyKOHUWOZDSJNLAD-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.03
Rot. Bonds3

About 8-methoxy-3-nitroso-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione

8-methoxy-3-nitroso-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione (PubChem CID 89192249) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is 8-methoxy-3-nitroso-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-methoxy-3-nitroso-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione
PubChem CID89192249
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name8-methoxy-3-nitroso-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione
SMILESCOC1CCC2(CC1)OC(=O)C(N=O)(c1cc(C)c(C)cc1C)C2=O
InChIInChI=1S/C19H23NO5/c1-11-9-13(3)15(10-12(11)2)19(20-23)16(21)18(25-17(19)22)7-5-14(24-4)6-8-18/h9-10,14H,5-8H2,1-4H3
InChIKeyKOHUWOZDSJNLAD-UHFFFAOYSA-N
XLogP3.03
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-nitroso-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-methoxy-3-nitroso-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione (CID 89192249) is 8-methoxy-3-nitroso-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-methoxy-3-nitroso-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-methoxy-3-nitroso-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione is COC1CCC2(CC1)OC(=O)C(N=O)(c1cc(C)c(C)cc1C)C2=O.
What is the InChIKey of 8-methoxy-3-nitroso-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione?
The InChIKey is KOHUWOZDSJNLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-11-9-13(3)15(10-12(11)2)19(20-23)16(21)18(25-17(19)22)7-5-14(24-4)6-8-18/h9-10,14H,5-8H2,1-4H3.
What are the key properties of 8-methoxy-3-nitroso-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione?
8-methoxy-3-nitroso-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione has a molecular weight of 345.40 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-nitroso-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 89192249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).