(1R,2S,6S,8S)-3-benzyl-10,10-dimethyl-8-prop-2-enyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecane

C19H25NO3 — CID 10805298

IUPAC(1R,2S,6S,8S)-3-benzyl-10,10-dimethyl-8-prop-2-enyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecane
SMILESC=CC[C@]12C[C@@H]3CON(Cc4ccccc4)[C@@H]3[C@H]1OC(C)(C)O2
InChIInChI=1S/C19H25NO3/c1-4-10-19-11-15-13-21-20(12-14-8-6-5-7-9-14)16(15)17(19)22-18(2,3)23-19/h4-9,15-17H,1,10-13H2,2-3H3/t15-,16+,17-,19+/m1/s1
InChIKeyJBBFFMDYJCOODL-NTDBWNAOSA-N
MW315.41 g/mol
LogP3.29
Rot. Bonds4

About (1R,2S,6S,8S)-3-benzyl-10,10-dimethyl-8-prop-2-enyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecane

(1R,2S,6S,8S)-3-benzyl-10,10-dimethyl-8-prop-2-enyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecane (PubChem CID 10805298) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (1R,2S,6S,8S)-3-benzyl-10,10-dimethyl-8-prop-2-enyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecane.

Molecular Properties

Compound Name(1R,2S,6S,8S)-3-benzyl-10,10-dimethyl-8-prop-2-enyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecane
PubChem CID10805298
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(1R,2S,6S,8S)-3-benzyl-10,10-dimethyl-8-prop-2-enyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecane
SMILESC=CC[C@]12C[C@@H]3CON(Cc4ccccc4)[C@@H]3[C@H]1OC(C)(C)O2
InChIInChI=1S/C19H25NO3/c1-4-10-19-11-15-13-21-20(12-14-8-6-5-7-9-14)16(15)17(19)22-18(2,3)23-19/h4-9,15-17H,1,10-13H2,2-3H3/t15-,16+,17-,19+/m1/s1
InChIKeyJBBFFMDYJCOODL-NTDBWNAOSA-N
XLogP3.29
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,6S,8S)-3-benzyl-10,10-dimethyl-8-prop-2-enyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecane with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,8S)-3-benzyl-10,10-dimethyl-8-prop-2-enyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecane?
The IUPAC name of (1R,2S,6S,8S)-3-benzyl-10,10-dimethyl-8-prop-2-enyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecane (CID 10805298) is (1R,2S,6S,8S)-3-benzyl-10,10-dimethyl-8-prop-2-enyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecane.
What is the SMILES notation for (1R,2S,6S,8S)-3-benzyl-10,10-dimethyl-8-prop-2-enyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecane?
The canonical SMILES for (1R,2S,6S,8S)-3-benzyl-10,10-dimethyl-8-prop-2-enyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecane is C=CC[C@]12C[C@@H]3CON(Cc4ccccc4)[C@@H]3[C@H]1OC(C)(C)O2.
What is the InChIKey of (1R,2S,6S,8S)-3-benzyl-10,10-dimethyl-8-prop-2-enyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecane?
The InChIKey is JBBFFMDYJCOODL-NTDBWNAOSA-N. The full InChI is InChI=1S/C19H25NO3/c1-4-10-19-11-15-13-21-20(12-14-8-6-5-7-9-14)16(15)17(19)22-18(2,3)23-19/h4-9,15-17H,1,10-13H2,2-3H3/t15-,16+,17-,19+/m1/s1.
What are the key properties of (1R,2S,6S,8S)-3-benzyl-10,10-dimethyl-8-prop-2-enyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecane?
(1R,2S,6S,8S)-3-benzyl-10,10-dimethyl-8-prop-2-enyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecane has a molecular weight of 315.41 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,8S)-3-benzyl-10,10-dimethyl-8-prop-2-enyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecane is sourced from PubChem (CID 10805298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).