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

C21H27NO5 — CID 10761889

IUPAC(1R,2S,6S,8R,9R,13R)-3-benzyl-11,11-dimethyl-8-prop-2-enoxy-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane
SMILESC=CCO[C@]12C[C@@H]3CON(Cc4ccccc4)[C@@H]3[C@H]1O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C21H27NO5/c1-4-10-23-21-11-15-13-24-22(12-14-8-6-5-7-9-14)16(15)17(21)25-19-18(21)26-20(2,3)27-19/h4-9,15-19H,1,10-13H2,2-3H3/t15-,16+,17-,18+,19-,21-/m1/s1
InChIKeyYLLJUGHUEDDIQP-DBENCMRHSA-N
MW373.45 g/mol
LogP2.64
Rot. Bonds5

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

(1R,2S,6S,8R,9R,13R)-3-benzyl-11,11-dimethyl-8-prop-2-enoxy-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane (PubChem CID 10761889) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is (1R,2S,6S,8R,9R,13R)-3-benzyl-11,11-dimethyl-8-prop-2-enoxy-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-11,11-dimethyl-8-prop-2-enoxy-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane
PubChem CID10761889
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name(1R,2S,6S,8R,9R,13R)-3-benzyl-11,11-dimethyl-8-prop-2-enoxy-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane
SMILESC=CCO[C@]12C[C@@H]3CON(Cc4ccccc4)[C@@H]3[C@H]1O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C21H27NO5/c1-4-10-23-21-11-15-13-24-22(12-14-8-6-5-7-9-14)16(15)17(21)25-19-18(21)26-20(2,3)27-19/h4-9,15-19H,1,10-13H2,2-3H3/t15-,16+,17-,18+,19-,21-/m1/s1
InChIKeyYLLJUGHUEDDIQP-DBENCMRHSA-N
XLogP2.64
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,8R,9R,13R)-3-benzyl-11,11-dimethyl-8-prop-2-enoxy-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-11,11-dimethyl-8-prop-2-enoxy-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane (CID 10761889) is (1R,2S,6S,8R,9R,13R)-3-benzyl-11,11-dimethyl-8-prop-2-enoxy-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-11,11-dimethyl-8-prop-2-enoxy-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-11,11-dimethyl-8-prop-2-enoxy-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane is C=CCO[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-11,11-dimethyl-8-prop-2-enoxy-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane?
The InChIKey is YLLJUGHUEDDIQP-DBENCMRHSA-N. The full InChI is InChI=1S/C21H27NO5/c1-4-10-23-21-11-15-13-24-22(12-14-8-6-5-7-9-14)16(15)17(21)25-19-18(21)26-20(2,3)27-19/h4-9,15-19H,1,10-13H2,2-3H3/t15-,16+,17-,18+,19-,21-/m1/s1.
What are the key properties of (1R,2S,6S,8R,9R,13R)-3-benzyl-11,11-dimethyl-8-prop-2-enoxy-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane?
(1R,2S,6S,8R,9R,13R)-3-benzyl-11,11-dimethyl-8-prop-2-enoxy-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane has a molecular weight of 373.45 g/mol, XLogP of 2.64, 5 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-11,11-dimethyl-8-prop-2-enoxy-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane is sourced from PubChem (CID 10761889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).