(1R,2S,6S,8R,9R,13R)-3-benzyl-8-methoxy-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane

C19H25NO5 — CID 10783851

IUPAC(1R,2S,6S,8R,9R,13R)-3-benzyl-8-methoxy-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane
SMILESCO[C@]12C[C@@H]3CON(Cc4ccccc4)[C@@H]3[C@H]1O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C19H25NO5/c1-18(2)24-16-17(25-18)23-15-14-13(9-19(15,16)21-3)11-22-20(14)10-12-7-5-4-6-8-12/h4-8,13-17H,9-11H2,1-3H3/t13-,14+,15-,16+,17-,19-/m1/s1
InChIKeyBZWJMNAYSGSICY-PDDMAZILSA-N
MW347.41 g/mol
LogP2.08
Rot. Bonds3

About (1R,2S,6S,8R,9R,13R)-3-benzyl-8-methoxy-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane

(1R,2S,6S,8R,9R,13R)-3-benzyl-8-methoxy-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane (PubChem CID 10783851) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is (1R,2S,6S,8R,9R,13R)-3-benzyl-8-methoxy-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane.

Molecular Properties

Compound Name(1R,2S,6S,8R,9R,13R)-3-benzyl-8-methoxy-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane
PubChem CID10783851
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name(1R,2S,6S,8R,9R,13R)-3-benzyl-8-methoxy-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane
SMILESCO[C@]12C[C@@H]3CON(Cc4ccccc4)[C@@H]3[C@H]1O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C19H25NO5/c1-18(2)24-16-17(25-18)23-15-14-13(9-19(15,16)21-3)11-22-20(14)10-12-7-5-4-6-8-12/h4-8,13-17H,9-11H2,1-3H3/t13-,14+,15-,16+,17-,19-/m1/s1
InChIKeyBZWJMNAYSGSICY-PDDMAZILSA-N
XLogP2.08
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2S,6S,8R,9R,13R)-3-benzyl-8-methoxy-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,8R,9R,13R)-3-benzyl-8-methoxy-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane?
The IUPAC name of (1R,2S,6S,8R,9R,13R)-3-benzyl-8-methoxy-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane (CID 10783851) is (1R,2S,6S,8R,9R,13R)-3-benzyl-8-methoxy-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane.
What is the SMILES notation for (1R,2S,6S,8R,9R,13R)-3-benzyl-8-methoxy-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane?
The canonical SMILES for (1R,2S,6S,8R,9R,13R)-3-benzyl-8-methoxy-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane is CO[C@]12C[C@@H]3CON(Cc4ccccc4)[C@@H]3[C@H]1O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (1R,2S,6S,8R,9R,13R)-3-benzyl-8-methoxy-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane?
The InChIKey is BZWJMNAYSGSICY-PDDMAZILSA-N. The full InChI is InChI=1S/C19H25NO5/c1-18(2)24-16-17(25-18)23-15-14-13(9-19(15,16)21-3)11-22-20(14)10-12-7-5-4-6-8-12/h4-8,13-17H,9-11H2,1-3H3/t13-,14+,15-,16+,17-,19-/m1/s1.
What are the key properties of (1R,2S,6S,8R,9R,13R)-3-benzyl-8-methoxy-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane?
(1R,2S,6S,8R,9R,13R)-3-benzyl-8-methoxy-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane has a molecular weight of 347.41 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,8R,9R,13R)-3-benzyl-8-methoxy-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane is sourced from PubChem (CID 10783851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).