[3-(2,5-dimethylphenyl)-2-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate

C19H25NO5 — CID 90731866

IUPAC[3-(2,5-dimethylphenyl)-2-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate
SMILESCOC1CCC2(CC1)NC(O)C(c1cc(C)ccc1C)=C2OC(=O)O
InChIInChI=1S/C19H25NO5/c1-11-4-5-12(2)14(10-11)15-16(25-18(22)23)19(20-17(15)21)8-6-13(24-3)7-9-19/h4-5,10,13,17,20-21H,6-9H2,1-3H3,(H,22,23)
InChIKeyCIOPDWLPXXWCHC-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.96
Rot. Bonds3

About [3-(2,5-dimethylphenyl)-2-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate

[3-(2,5-dimethylphenyl)-2-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate (PubChem CID 90731866) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is [3-(2,5-dimethylphenyl)-2-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-(2,5-dimethylphenyl)-2-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate
PubChem CID90731866
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name[3-(2,5-dimethylphenyl)-2-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate
SMILESCOC1CCC2(CC1)NC(O)C(c1cc(C)ccc1C)=C2OC(=O)O
InChIInChI=1S/C19H25NO5/c1-11-4-5-12(2)14(10-11)15-16(25-18(22)23)19(20-17(15)21)8-6-13(24-3)7-9-19/h4-5,10,13,17,20-21H,6-9H2,1-3H3,(H,22,23)
InChIKeyCIOPDWLPXXWCHC-UHFFFAOYSA-N
XLogP2.96
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dimethylphenyl)-2-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate?
The IUPAC name of [3-(2,5-dimethylphenyl)-2-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate (CID 90731866) is [3-(2,5-dimethylphenyl)-2-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate.
What is the SMILES notation for [3-(2,5-dimethylphenyl)-2-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate?
The canonical SMILES for [3-(2,5-dimethylphenyl)-2-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate is COC1CCC2(CC1)NC(O)C(c1cc(C)ccc1C)=C2OC(=O)O.
What is the InChIKey of [3-(2,5-dimethylphenyl)-2-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate?
The InChIKey is CIOPDWLPXXWCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-11-4-5-12(2)14(10-11)15-16(25-18(22)23)19(20-17(15)21)8-6-13(24-3)7-9-19/h4-5,10,13,17,20-21H,6-9H2,1-3H3,(H,22,23).
What are the key properties of [3-(2,5-dimethylphenyl)-2-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate?
[3-(2,5-dimethylphenyl)-2-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate has a molecular weight of 347.41 g/mol, XLogP of 2.96, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dimethylphenyl)-2-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate is sourced from PubChem (CID 90731866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).