11-O-benzyl 12-O-methyl (1R,5R,10R,12S)-3-oxo-2,7-dioxa-11-azatetracyclo[8.3.0.01,5.06,8]tridecane-11,12-dicarboxylate

C20H21NO7 — CID 5461372

IUPAC11-O-benzyl 12-O-methyl (1R,5R,10R,12S)-3-oxo-2,7-dioxa-11-azatetracyclo[8.3.0.01,5.06,8]tridecane-11,12-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]23OC(=O)C[C@@H]2C2OC2C[C@H]3N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO7/c1-25-18(23)13-9-20-12(7-16(22)28-20)17-14(27-17)8-15(20)21(13)19(24)26-10-11-5-3-2-4-6-11/h2-6,12-15,17H,7-10H2,1H3/t12-,13+,14?,15-,17?,20-/m1/s1
InChIKeyMUYOXLFZYAPMEI-OFUPQRIESA-N
MW387.39 g/mol
LogP1.41
Rot. Bonds3

About 11-O-benzyl 12-O-methyl (1R,5R,10R,12S)-3-oxo-2,7-dioxa-11-azatetracyclo[8.3.0.01,5.06,8]tridecane-11,12-dicarboxylate

11-O-benzyl 12-O-methyl (1R,5R,10R,12S)-3-oxo-2,7-dioxa-11-azatetracyclo[8.3.0.01,5.06,8]tridecane-11,12-dicarboxylate (PubChem CID 5461372) has the molecular formula C20H21NO7 and a molecular weight of 387.39 g/mol. Its IUPAC name is 11-O-benzyl 12-O-methyl (1R,5R,10R,12S)-3-oxo-2,7-dioxa-11-azatetracyclo[8.3.0.01,5.06,8]tridecane-11,12-dicarboxylate.

Molecular Properties

Compound Name11-O-benzyl 12-O-methyl (1R,5R,10R,12S)-3-oxo-2,7-dioxa-11-azatetracyclo[8.3.0.01,5.06,8]tridecane-11,12-dicarboxylate
PubChem CID5461372
Molecular FormulaC20H21NO7
Molecular Weight387.39 g/mol
Exact Mass387.13
IUPAC Name11-O-benzyl 12-O-methyl (1R,5R,10R,12S)-3-oxo-2,7-dioxa-11-azatetracyclo[8.3.0.01,5.06,8]tridecane-11,12-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]23OC(=O)C[C@@H]2C2OC2C[C@H]3N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO7/c1-25-18(23)13-9-20-12(7-16(22)28-20)17-14(27-17)8-15(20)21(13)19(24)26-10-11-5-3-2-4-6-11/h2-6,12-15,17H,7-10H2,1H3/t12-,13+,14?,15-,17?,20-/m1/s1
InChIKeyMUYOXLFZYAPMEI-OFUPQRIESA-N
XLogP1.41
TPSA94.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 11-O-benzyl 12-O-methyl (1R,5R,10R,12S)-3-oxo-2,7-dioxa-11-azatetracyclo[8.3.0.01,5.06,8]tridecane-11,12-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-O-benzyl 12-O-methyl (1R,5R,10R,12S)-3-oxo-2,7-dioxa-11-azatetracyclo[8.3.0.01,5.06,8]tridecane-11,12-dicarboxylate?
The IUPAC name of 11-O-benzyl 12-O-methyl (1R,5R,10R,12S)-3-oxo-2,7-dioxa-11-azatetracyclo[8.3.0.01,5.06,8]tridecane-11,12-dicarboxylate (CID 5461372) is 11-O-benzyl 12-O-methyl (1R,5R,10R,12S)-3-oxo-2,7-dioxa-11-azatetracyclo[8.3.0.01,5.06,8]tridecane-11,12-dicarboxylate.
What is the SMILES notation for 11-O-benzyl 12-O-methyl (1R,5R,10R,12S)-3-oxo-2,7-dioxa-11-azatetracyclo[8.3.0.01,5.06,8]tridecane-11,12-dicarboxylate?
The canonical SMILES for 11-O-benzyl 12-O-methyl (1R,5R,10R,12S)-3-oxo-2,7-dioxa-11-azatetracyclo[8.3.0.01,5.06,8]tridecane-11,12-dicarboxylate is COC(=O)[C@@H]1C[C@@]23OC(=O)C[C@@H]2C2OC2C[C@H]3N1C(=O)OCc1ccccc1.
What is the InChIKey of 11-O-benzyl 12-O-methyl (1R,5R,10R,12S)-3-oxo-2,7-dioxa-11-azatetracyclo[8.3.0.01,5.06,8]tridecane-11,12-dicarboxylate?
The InChIKey is MUYOXLFZYAPMEI-OFUPQRIESA-N. The full InChI is InChI=1S/C20H21NO7/c1-25-18(23)13-9-20-12(7-16(22)28-20)17-14(27-17)8-15(20)21(13)19(24)26-10-11-5-3-2-4-6-11/h2-6,12-15,17H,7-10H2,1H3/t12-,13+,14?,15-,17?,20-/m1/s1.
What are the key properties of 11-O-benzyl 12-O-methyl (1R,5R,10R,12S)-3-oxo-2,7-dioxa-11-azatetracyclo[8.3.0.01,5.06,8]tridecane-11,12-dicarboxylate?
11-O-benzyl 12-O-methyl (1R,5R,10R,12S)-3-oxo-2,7-dioxa-11-azatetracyclo[8.3.0.01,5.06,8]tridecane-11,12-dicarboxylate has a molecular weight of 387.39 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-O-benzyl 12-O-methyl (1R,5R,10R,12S)-3-oxo-2,7-dioxa-11-azatetracyclo[8.3.0.01,5.06,8]tridecane-11,12-dicarboxylate is sourced from PubChem (CID 5461372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).