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

C21H29NO5 — CID 141236195

IUPAC[3-(2,5-dimethylphenyl)-2-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2cc(C)ccc2C)C(O)NC12CCC(OC)CC2
InChIInChI=1S/C21H29NO5/c1-5-26-20(24)27-18-17(16-12-13(2)6-7-14(16)3)19(23)22-21(18)10-8-15(25-4)9-11-21/h6-7,12,15,19,22-23H,5,8-11H2,1-4H3
InChIKeyVTZQESKXZYAVRT-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.44
Rot. Bonds4

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

[3-(2,5-dimethylphenyl)-2-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (PubChem CID 141236195) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is [3-(2,5-dimethylphenyl)-2-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-(2,5-dimethylphenyl)-2-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
PubChem CID141236195
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name[3-(2,5-dimethylphenyl)-2-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2cc(C)ccc2C)C(O)NC12CCC(OC)CC2
InChIInChI=1S/C21H29NO5/c1-5-26-20(24)27-18-17(16-12-13(2)6-7-14(16)3)19(23)22-21(18)10-8-15(25-4)9-11-21/h6-7,12,15,19,22-23H,5,8-11H2,1-4H3
InChIKeyVTZQESKXZYAVRT-UHFFFAOYSA-N
XLogP3.44
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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] ethyl carbonate?
The IUPAC name of [3-(2,5-dimethylphenyl)-2-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (CID 141236195) is [3-(2,5-dimethylphenyl)-2-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.
What is the SMILES notation for [3-(2,5-dimethylphenyl)-2-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The canonical SMILES for [3-(2,5-dimethylphenyl)-2-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is CCOC(=O)OC1=C(c2cc(C)ccc2C)C(O)NC12CCC(OC)CC2.
What is the InChIKey of [3-(2,5-dimethylphenyl)-2-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The InChIKey is VTZQESKXZYAVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5/c1-5-26-20(24)27-18-17(16-12-13(2)6-7-14(16)3)19(23)22-21(18)10-8-15(25-4)9-11-21/h6-7,12,15,19,22-23H,5,8-11H2,1-4H3.
What are the key properties of [3-(2,5-dimethylphenyl)-2-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
[3-(2,5-dimethylphenyl)-2-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate has a molecular weight of 375.47 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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] ethyl carbonate is sourced from PubChem (CID 141236195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).