3-O-benzyl 4-O-methyl (1S,2R,4S,6S,7R)-6-hydroxy-8,9-dioxa-3-azatricyclo[5.2.2.02,6]undec-10-ene-3,4-dicarboxylate

C18H19NO7 — CID 11111201

IUPAC3-O-benzyl 4-O-methyl (1S,2R,4S,6S,7R)-6-hydroxy-8,9-dioxa-3-azatricyclo[5.2.2.02,6]undec-10-ene-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(O)[C@H]3C=C[C@H](OO3)[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H19NO7/c1-23-16(20)12-9-18(22)14-8-7-13(25-26-14)15(18)19(12)17(21)24-10-11-5-3-2-4-6-11/h2-8,12-15,22H,9-10H2,1H3/t12-,13-,14+,15+,18+/m0/s1
InChIKeyQSXRGTVGERDMBF-PQHDGLIZSA-N
MW361.35 g/mol
LogP0.94
Rot. Bonds3

About 3-O-benzyl 4-O-methyl (1S,2R,4S,6S,7R)-6-hydroxy-8,9-dioxa-3-azatricyclo[5.2.2.02,6]undec-10-ene-3,4-dicarboxylate

3-O-benzyl 4-O-methyl (1S,2R,4S,6S,7R)-6-hydroxy-8,9-dioxa-3-azatricyclo[5.2.2.02,6]undec-10-ene-3,4-dicarboxylate (PubChem CID 11111201) has the molecular formula C18H19NO7 and a molecular weight of 361.35 g/mol. Its IUPAC name is 3-O-benzyl 4-O-methyl (1S,2R,4S,6S,7R)-6-hydroxy-8,9-dioxa-3-azatricyclo[5.2.2.02,6]undec-10-ene-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 4-O-methyl (1S,2R,4S,6S,7R)-6-hydroxy-8,9-dioxa-3-azatricyclo[5.2.2.02,6]undec-10-ene-3,4-dicarboxylate
PubChem CID11111201
Molecular FormulaC18H19NO7
Molecular Weight361.35 g/mol
Exact Mass361.12
IUPAC Name3-O-benzyl 4-O-methyl (1S,2R,4S,6S,7R)-6-hydroxy-8,9-dioxa-3-azatricyclo[5.2.2.02,6]undec-10-ene-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(O)[C@H]3C=C[C@H](OO3)[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H19NO7/c1-23-16(20)12-9-18(22)14-8-7-13(25-26-14)15(18)19(12)17(21)24-10-11-5-3-2-4-6-11/h2-8,12-15,22H,9-10H2,1H3/t12-,13-,14+,15+,18+/m0/s1
InChIKeyQSXRGTVGERDMBF-PQHDGLIZSA-N
XLogP0.94
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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5-O-benzyl 4-O-methyl (1R,4S,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate
CID 68577718
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2-O-benzyl 3-O-methyl (3S)-6,10-dioxa-2-azaspiro[4.5]decane-2,3-dicarboxylate
CID 58313061
1-O-benzyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 21054036
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CID 95180475
3-O-benzyl 4-O-methyl (4S)-1,3-oxazolidine-3,4-dicarboxylate
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1-O-benzyl 2-O-methyl (2S,5R)-5-(4-methylphenyl)pyrrolidine-1,2-dicarboxylate
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8-O-benzyl 2-O-methyl (1R,5R)-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-2,8-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 4-O-methyl (1S,2R,4S,6S,7R)-6-hydroxy-8,9-dioxa-3-azatricyclo[5.2.2.02,6]undec-10-ene-3,4-dicarboxylate?
The IUPAC name of 3-O-benzyl 4-O-methyl (1S,2R,4S,6S,7R)-6-hydroxy-8,9-dioxa-3-azatricyclo[5.2.2.02,6]undec-10-ene-3,4-dicarboxylate (CID 11111201) is 3-O-benzyl 4-O-methyl (1S,2R,4S,6S,7R)-6-hydroxy-8,9-dioxa-3-azatricyclo[5.2.2.02,6]undec-10-ene-3,4-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 4-O-methyl (1S,2R,4S,6S,7R)-6-hydroxy-8,9-dioxa-3-azatricyclo[5.2.2.02,6]undec-10-ene-3,4-dicarboxylate?
The canonical SMILES for 3-O-benzyl 4-O-methyl (1S,2R,4S,6S,7R)-6-hydroxy-8,9-dioxa-3-azatricyclo[5.2.2.02,6]undec-10-ene-3,4-dicarboxylate is COC(=O)[C@@H]1C[C@@]2(O)[C@H]3C=C[C@H](OO3)[C@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 4-O-methyl (1S,2R,4S,6S,7R)-6-hydroxy-8,9-dioxa-3-azatricyclo[5.2.2.02,6]undec-10-ene-3,4-dicarboxylate?
The InChIKey is QSXRGTVGERDMBF-PQHDGLIZSA-N. The full InChI is InChI=1S/C18H19NO7/c1-23-16(20)12-9-18(22)14-8-7-13(25-26-14)15(18)19(12)17(21)24-10-11-5-3-2-4-6-11/h2-8,12-15,22H,9-10H2,1H3/t12-,13-,14+,15+,18+/m0/s1.
What are the key properties of 3-O-benzyl 4-O-methyl (1S,2R,4S,6S,7R)-6-hydroxy-8,9-dioxa-3-azatricyclo[5.2.2.02,6]undec-10-ene-3,4-dicarboxylate?
3-O-benzyl 4-O-methyl (1S,2R,4S,6S,7R)-6-hydroxy-8,9-dioxa-3-azatricyclo[5.2.2.02,6]undec-10-ene-3,4-dicarboxylate has a molecular weight of 361.35 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 4-O-methyl (1S,2R,4S,6S,7R)-6-hydroxy-8,9-dioxa-3-azatricyclo[5.2.2.02,6]undec-10-ene-3,4-dicarboxylate is sourced from PubChem (CID 11111201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).