methyl 7'-oxo-2'-phenylmethoxyspiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate

C21H21NO5 — CID 67281097

IUPACmethyl 7'-oxo-2'-phenylmethoxyspiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate
SMILESCOC(=O)C1CCC2(CC1)OC(=O)c1nc(OCc3ccccc3)ccc12
InChIInChI=1S/C21H21NO5/c1-25-19(23)15-9-11-21(12-10-15)16-7-8-17(22-18(16)20(24)27-21)26-13-14-5-3-2-4-6-14/h2-8,15H,9-13H2,1H3
InChIKeyQCYGASIUGCCSIT-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.39
Rot. Bonds4

About methyl 7'-oxo-2'-phenylmethoxyspiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate

methyl 7'-oxo-2'-phenylmethoxyspiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate (PubChem CID 67281097) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is methyl 7'-oxo-2'-phenylmethoxyspiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate.

Molecular Properties

Compound Namemethyl 7'-oxo-2'-phenylmethoxyspiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate
PubChem CID67281097
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Namemethyl 7'-oxo-2'-phenylmethoxyspiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate
SMILESCOC(=O)C1CCC2(CC1)OC(=O)c1nc(OCc3ccccc3)ccc12
InChIInChI=1S/C21H21NO5/c1-25-19(23)15-9-11-21(12-10-15)16-7-8-17(22-18(16)20(24)27-21)26-13-14-5-3-2-4-6-14/h2-8,15H,9-13H2,1H3
InChIKeyQCYGASIUGCCSIT-UHFFFAOYSA-N
XLogP3.39
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 7'-oxo-2'-phenylmethoxyspiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate?
The IUPAC name of methyl 7'-oxo-2'-phenylmethoxyspiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate (CID 67281097) is methyl 7'-oxo-2'-phenylmethoxyspiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate.
What is the SMILES notation for methyl 7'-oxo-2'-phenylmethoxyspiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate?
The canonical SMILES for methyl 7'-oxo-2'-phenylmethoxyspiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate is COC(=O)C1CCC2(CC1)OC(=O)c1nc(OCc3ccccc3)ccc12.
What is the InChIKey of methyl 7'-oxo-2'-phenylmethoxyspiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate?
The InChIKey is QCYGASIUGCCSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-25-19(23)15-9-11-21(12-10-15)16-7-8-17(22-18(16)20(24)27-21)26-13-14-5-3-2-4-6-14/h2-8,15H,9-13H2,1H3.
What are the key properties of methyl 7'-oxo-2'-phenylmethoxyspiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate?
methyl 7'-oxo-2'-phenylmethoxyspiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7'-oxo-2'-phenylmethoxyspiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate is sourced from PubChem (CID 67281097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).