(1R,2S,4R,7R,9R,10R,13R)-13-methyl-4-phenyl-9-prop-2-enoxy-3,5,8,14-tetraoxa-11-azatricyclo[8.4.0.02,7]tetradecan-12-one

C19H23NO6 — CID 100926121

IUPAC(1R,2S,4R,7R,9R,10R,13R)-13-methyl-4-phenyl-9-prop-2-enoxy-3,5,8,14-tetraoxa-11-azatricyclo[8.4.0.02,7]tetradecan-12-one
SMILESC=CCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2O[C@H](C)C(=O)N[C@@H]12
InChIInChI=1S/C19H23NO6/c1-3-9-22-19-14-16(24-11(2)17(21)20-14)15-13(25-19)10-23-18(26-15)12-7-5-4-6-8-12/h3-8,11,13-16,18-19H,1,9-10H2,2H3,(H,20,21)/t11-,13-,14-,15-,16-,18-,19-/m1/s1
InChIKeyOLIJPYYGHACVCL-VAXZGLNWSA-N
MW361.39 g/mol
LogP1.30
Rot. Bonds4

About (1R,2S,4R,7R,9R,10R,13R)-13-methyl-4-phenyl-9-prop-2-enoxy-3,5,8,14-tetraoxa-11-azatricyclo[8.4.0.02,7]tetradecan-12-one

(1R,2S,4R,7R,9R,10R,13R)-13-methyl-4-phenyl-9-prop-2-enoxy-3,5,8,14-tetraoxa-11-azatricyclo[8.4.0.02,7]tetradecan-12-one (PubChem CID 100926121) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is (1R,2S,4R,7R,9R,10R,13R)-13-methyl-4-phenyl-9-prop-2-enoxy-3,5,8,14-tetraoxa-11-azatricyclo[8.4.0.02,7]tetradecan-12-one.

Molecular Properties

Compound Name(1R,2S,4R,7R,9R,10R,13R)-13-methyl-4-phenyl-9-prop-2-enoxy-3,5,8,14-tetraoxa-11-azatricyclo[8.4.0.02,7]tetradecan-12-one
PubChem CID100926121
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name(1R,2S,4R,7R,9R,10R,13R)-13-methyl-4-phenyl-9-prop-2-enoxy-3,5,8,14-tetraoxa-11-azatricyclo[8.4.0.02,7]tetradecan-12-one
SMILESC=CCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2O[C@H](C)C(=O)N[C@@H]12
InChIInChI=1S/C19H23NO6/c1-3-9-22-19-14-16(24-11(2)17(21)20-14)15-13(25-19)10-23-18(26-15)12-7-5-4-6-8-12/h3-8,11,13-16,18-19H,1,9-10H2,2H3,(H,20,21)/t11-,13-,14-,15-,16-,18-,19-/m1/s1
InChIKeyOLIJPYYGHACVCL-VAXZGLNWSA-N
XLogP1.30
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 51.30
H-Bond Donors ≤ 51
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 (1R,2S,4R,7R,9R,10R,13R)-13-methyl-4-phenyl-9-prop-2-enoxy-3,5,8,14-tetraoxa-11-azatricyclo[8.4.0.02,7]tetradecan-12-one?
The IUPAC name of (1R,2S,4R,7R,9R,10R,13R)-13-methyl-4-phenyl-9-prop-2-enoxy-3,5,8,14-tetraoxa-11-azatricyclo[8.4.0.02,7]tetradecan-12-one (CID 100926121) is (1R,2S,4R,7R,9R,10R,13R)-13-methyl-4-phenyl-9-prop-2-enoxy-3,5,8,14-tetraoxa-11-azatricyclo[8.4.0.02,7]tetradecan-12-one.
What is the SMILES notation for (1R,2S,4R,7R,9R,10R,13R)-13-methyl-4-phenyl-9-prop-2-enoxy-3,5,8,14-tetraoxa-11-azatricyclo[8.4.0.02,7]tetradecan-12-one?
The canonical SMILES for (1R,2S,4R,7R,9R,10R,13R)-13-methyl-4-phenyl-9-prop-2-enoxy-3,5,8,14-tetraoxa-11-azatricyclo[8.4.0.02,7]tetradecan-12-one is C=CCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2O[C@H](C)C(=O)N[C@@H]12.
What is the InChIKey of (1R,2S,4R,7R,9R,10R,13R)-13-methyl-4-phenyl-9-prop-2-enoxy-3,5,8,14-tetraoxa-11-azatricyclo[8.4.0.02,7]tetradecan-12-one?
The InChIKey is OLIJPYYGHACVCL-VAXZGLNWSA-N. The full InChI is InChI=1S/C19H23NO6/c1-3-9-22-19-14-16(24-11(2)17(21)20-14)15-13(25-19)10-23-18(26-15)12-7-5-4-6-8-12/h3-8,11,13-16,18-19H,1,9-10H2,2H3,(H,20,21)/t11-,13-,14-,15-,16-,18-,19-/m1/s1.
What are the key properties of (1R,2S,4R,7R,9R,10R,13R)-13-methyl-4-phenyl-9-prop-2-enoxy-3,5,8,14-tetraoxa-11-azatricyclo[8.4.0.02,7]tetradecan-12-one?
(1R,2S,4R,7R,9R,10R,13R)-13-methyl-4-phenyl-9-prop-2-enoxy-3,5,8,14-tetraoxa-11-azatricyclo[8.4.0.02,7]tetradecan-12-one has a molecular weight of 361.39 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,7R,9R,10R,13R)-13-methyl-4-phenyl-9-prop-2-enoxy-3,5,8,14-tetraoxa-11-azatricyclo[8.4.0.02,7]tetradecan-12-one is sourced from PubChem (CID 100926121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).