ethyl [8-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate

C21H27NO7 — CID 66797798

IUPACethyl [8-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate
SMILESCCOC(=O)OC1=C(c2c(C)cc(C)cc2OC)C(=O)OC12CCN(OC)CC2
InChIInChI=1S/C21H27NO7/c1-6-27-20(24)28-18-17(16-14(3)11-13(2)12-15(16)25-4)19(23)29-21(18)7-9-22(26-5)10-8-21/h11-12H,6-10H2,1-5H3
InChIKeyYNEQBPBSQQSFPB-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.15
Rot. Bonds5

About ethyl [8-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate

ethyl [8-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate (PubChem CID 66797798) has the molecular formula C21H27NO7 and a molecular weight of 405.45 g/mol. Its IUPAC name is ethyl [8-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate.

Molecular Properties

Compound Nameethyl [8-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate
PubChem CID66797798
Molecular FormulaC21H27NO7
Molecular Weight405.45 g/mol
Exact Mass405.18
IUPAC Nameethyl [8-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate
SMILESCCOC(=O)OC1=C(c2c(C)cc(C)cc2OC)C(=O)OC12CCN(OC)CC2
InChIInChI=1S/C21H27NO7/c1-6-27-20(24)28-18-17(16-14(3)11-13(2)12-15(16)25-4)19(23)29-21(18)7-9-22(26-5)10-8-21/h11-12H,6-10H2,1-5H3
InChIKeyYNEQBPBSQQSFPB-UHFFFAOYSA-N
XLogP3.15
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl [8-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate?
The IUPAC name of ethyl [8-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate (CID 66797798) is ethyl [8-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate.
What is the SMILES notation for ethyl [8-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate?
The canonical SMILES for ethyl [8-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate is CCOC(=O)OC1=C(c2c(C)cc(C)cc2OC)C(=O)OC12CCN(OC)CC2.
What is the InChIKey of ethyl [8-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate?
The InChIKey is YNEQBPBSQQSFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO7/c1-6-27-20(24)28-18-17(16-14(3)11-13(2)12-15(16)25-4)19(23)29-21(18)7-9-22(26-5)10-8-21/h11-12H,6-10H2,1-5H3.
What are the key properties of ethyl [8-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate?
ethyl [8-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate has a molecular weight of 405.45 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [8-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate is sourced from PubChem (CID 66797798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).