8-O-benzyl 6-O-methyl 6-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-6,8-dicarboxylate

C20H25NO6 — CID 118960440

IUPAC8-O-benzyl 6-O-methyl 6-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-6,8-dicarboxylate
SMILESC=CCC1(C(=O)OC)CN(C(=O)OCc2ccccc2)CCC12OCCO2
InChIInChI=1S/C20H25NO6/c1-3-9-19(17(22)24-2)15-21(11-10-20(19)26-12-13-27-20)18(23)25-14-16-7-5-4-6-8-16/h3-8H,1,9-15H2,2H3
InChIKeyIDPILDJIIOXICJ-UHFFFAOYSA-N
MW375.42 g/mol
LogP2.51
Rot. Bonds5

About 8-O-benzyl 6-O-methyl 6-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-6,8-dicarboxylate

8-O-benzyl 6-O-methyl 6-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-6,8-dicarboxylate (PubChem CID 118960440) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is 8-O-benzyl 6-O-methyl 6-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-6,8-dicarboxylate.

Molecular Properties

Compound Name8-O-benzyl 6-O-methyl 6-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-6,8-dicarboxylate
PubChem CID118960440
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name8-O-benzyl 6-O-methyl 6-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-6,8-dicarboxylate
SMILESC=CCC1(C(=O)OC)CN(C(=O)OCc2ccccc2)CCC12OCCO2
InChIInChI=1S/C20H25NO6/c1-3-9-19(17(22)24-2)15-21(11-10-20(19)26-12-13-27-20)18(23)25-14-16-7-5-4-6-8-16/h3-8H,1,9-15H2,2H3
InChIKeyIDPILDJIIOXICJ-UHFFFAOYSA-N
XLogP2.51
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-O-benzyl 6-O-methyl 6-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-6,8-dicarboxylate?
The IUPAC name of 8-O-benzyl 6-O-methyl 6-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-6,8-dicarboxylate (CID 118960440) is 8-O-benzyl 6-O-methyl 6-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-6,8-dicarboxylate.
What is the SMILES notation for 8-O-benzyl 6-O-methyl 6-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-6,8-dicarboxylate?
The canonical SMILES for 8-O-benzyl 6-O-methyl 6-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-6,8-dicarboxylate is C=CCC1(C(=O)OC)CN(C(=O)OCc2ccccc2)CCC12OCCO2.
What is the InChIKey of 8-O-benzyl 6-O-methyl 6-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-6,8-dicarboxylate?
The InChIKey is IDPILDJIIOXICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6/c1-3-9-19(17(22)24-2)15-21(11-10-20(19)26-12-13-27-20)18(23)25-14-16-7-5-4-6-8-16/h3-8H,1,9-15H2,2H3.
What are the key properties of 8-O-benzyl 6-O-methyl 6-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-6,8-dicarboxylate?
8-O-benzyl 6-O-methyl 6-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-6,8-dicarboxylate has a molecular weight of 375.42 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-benzyl 6-O-methyl 6-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-6,8-dicarboxylate is sourced from PubChem (CID 118960440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).