methyl (4R,5R,8S)-4-cyano-6-oxo-3-(2,4,6-trimethoxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene-8-carboxylate

C18H18N2O8 — CID 10971164

IUPACmethyl (4R,5R,8S)-4-cyano-6-oxo-3-(2,4,6-trimethoxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene-8-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(ON=C(c3c(OC)cc(OC)cc3OC)[C@@H]2C#N)C(=O)O1
InChIInChI=1S/C18H18N2O8/c1-23-9-5-11(24-2)14(12(6-9)25-3)15-10(8-19)18(28-20-15)7-13(16(21)26-4)27-17(18)22/h5-6,10,13H,7H2,1-4H3/t10-,13-,18+/m0/s1
InChIKeyUVAXIUWTFSKWDY-OGJWQKAUSA-N
MW390.35 g/mol
LogP0.81
Rot. Bonds5

About methyl (4R,5R,8S)-4-cyano-6-oxo-3-(2,4,6-trimethoxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene-8-carboxylate

methyl (4R,5R,8S)-4-cyano-6-oxo-3-(2,4,6-trimethoxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene-8-carboxylate (PubChem CID 10971164) has the molecular formula C18H18N2O8 and a molecular weight of 390.35 g/mol. Its IUPAC name is methyl (4R,5R,8S)-4-cyano-6-oxo-3-(2,4,6-trimethoxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R,8S)-4-cyano-6-oxo-3-(2,4,6-trimethoxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene-8-carboxylate
PubChem CID10971164
Molecular FormulaC18H18N2O8
Molecular Weight390.35 g/mol
Exact Mass390.11
IUPAC Namemethyl (4R,5R,8S)-4-cyano-6-oxo-3-(2,4,6-trimethoxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene-8-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(ON=C(c3c(OC)cc(OC)cc3OC)[C@@H]2C#N)C(=O)O1
InChIInChI=1S/C18H18N2O8/c1-23-9-5-11(24-2)14(12(6-9)25-3)15-10(8-19)18(28-20-15)7-13(16(21)26-4)27-17(18)22/h5-6,10,13H,7H2,1-4H3/t10-,13-,18+/m0/s1
InChIKeyUVAXIUWTFSKWDY-OGJWQKAUSA-N
XLogP0.81
TPSA125.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl (4R,5R,8S)-4-cyano-6-oxo-3-(2,4,6-trimethoxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R,8S)-4-cyano-6-oxo-3-(2,4,6-trimethoxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene-8-carboxylate?
The IUPAC name of methyl (4R,5R,8S)-4-cyano-6-oxo-3-(2,4,6-trimethoxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene-8-carboxylate (CID 10971164) is methyl (4R,5R,8S)-4-cyano-6-oxo-3-(2,4,6-trimethoxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene-8-carboxylate.
What is the SMILES notation for methyl (4R,5R,8S)-4-cyano-6-oxo-3-(2,4,6-trimethoxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene-8-carboxylate?
The canonical SMILES for methyl (4R,5R,8S)-4-cyano-6-oxo-3-(2,4,6-trimethoxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene-8-carboxylate is COC(=O)[C@@H]1C[C@]2(ON=C(c3c(OC)cc(OC)cc3OC)[C@@H]2C#N)C(=O)O1.
What is the InChIKey of methyl (4R,5R,8S)-4-cyano-6-oxo-3-(2,4,6-trimethoxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene-8-carboxylate?
The InChIKey is UVAXIUWTFSKWDY-OGJWQKAUSA-N. The full InChI is InChI=1S/C18H18N2O8/c1-23-9-5-11(24-2)14(12(6-9)25-3)15-10(8-19)18(28-20-15)7-13(16(21)26-4)27-17(18)22/h5-6,10,13H,7H2,1-4H3/t10-,13-,18+/m0/s1.
What are the key properties of methyl (4R,5R,8S)-4-cyano-6-oxo-3-(2,4,6-trimethoxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene-8-carboxylate?
methyl (4R,5R,8S)-4-cyano-6-oxo-3-(2,4,6-trimethoxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene-8-carboxylate has a molecular weight of 390.35 g/mol, XLogP of 0.81, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R,8S)-4-cyano-6-oxo-3-(2,4,6-trimethoxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene-8-carboxylate is sourced from PubChem (CID 10971164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).