(3S,6R,8R,10S,11S,13R)-13-ethyl-2,2,6-trimethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane

C22H33NO2 — CID 11990924

IUPAC(3S,6R,8R,10S,11S,13R)-13-ethyl-2,2,6-trimethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
SMILESCC[C@@H]1CN2[C@@H](O[C@@H]3C[C@H](C)CC[C@H]3C2(C)C)[C@H](c2ccccc2)O1
InChIInChI=1S/C22H33NO2/c1-5-17-14-23-21(20(24-17)16-9-7-6-8-10-16)25-19-13-15(2)11-12-18(19)22(23,3)4/h6-10,15,17-21H,5,11-14H2,1-4H3/t15-,17-,18-,19-,20+,21+/m1/s1
InChIKeyFGXAGHWKSJXWSL-HYMUMSMOSA-N
MW343.51 g/mol
LogP4.78
Rot. Bonds2

About (3S,6R,8R,10S,11S,13R)-13-ethyl-2,2,6-trimethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane

(3S,6R,8R,10S,11S,13R)-13-ethyl-2,2,6-trimethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane (PubChem CID 11990924) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is (3S,6R,8R,10S,11S,13R)-13-ethyl-2,2,6-trimethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane.

Molecular Properties

Compound Name(3S,6R,8R,10S,11S,13R)-13-ethyl-2,2,6-trimethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
PubChem CID11990924
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name(3S,6R,8R,10S,11S,13R)-13-ethyl-2,2,6-trimethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
SMILESCC[C@@H]1CN2[C@@H](O[C@@H]3C[C@H](C)CC[C@H]3C2(C)C)[C@H](c2ccccc2)O1
InChIInChI=1S/C22H33NO2/c1-5-17-14-23-21(20(24-17)16-9-7-6-8-10-16)25-19-13-15(2)11-12-18(19)22(23,3)4/h6-10,15,17-21H,5,11-14H2,1-4H3/t15-,17-,18-,19-,20+,21+/m1/s1
InChIKeyFGXAGHWKSJXWSL-HYMUMSMOSA-N
XLogP4.78
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,6R,8R,10S,11S,13R)-13-ethyl-2,2,6-trimethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,8R,10S,11S,13R)-13-ethyl-2,2,6-trimethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
The IUPAC name of (3S,6R,8R,10S,11S,13R)-13-ethyl-2,2,6-trimethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane (CID 11990924) is (3S,6R,8R,10S,11S,13R)-13-ethyl-2,2,6-trimethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane.
What is the SMILES notation for (3S,6R,8R,10S,11S,13R)-13-ethyl-2,2,6-trimethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
The canonical SMILES for (3S,6R,8R,10S,11S,13R)-13-ethyl-2,2,6-trimethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane is CC[C@@H]1CN2[C@@H](O[C@@H]3C[C@H](C)CC[C@H]3C2(C)C)[C@H](c2ccccc2)O1.
What is the InChIKey of (3S,6R,8R,10S,11S,13R)-13-ethyl-2,2,6-trimethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
The InChIKey is FGXAGHWKSJXWSL-HYMUMSMOSA-N. The full InChI is InChI=1S/C22H33NO2/c1-5-17-14-23-21(20(24-17)16-9-7-6-8-10-16)25-19-13-15(2)11-12-18(19)22(23,3)4/h6-10,15,17-21H,5,11-14H2,1-4H3/t15-,17-,18-,19-,20+,21+/m1/s1.
What are the key properties of (3S,6R,8R,10S,11S,13R)-13-ethyl-2,2,6-trimethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
(3S,6R,8R,10S,11S,13R)-13-ethyl-2,2,6-trimethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane has a molecular weight of 343.51 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,8R,10S,11S,13R)-13-ethyl-2,2,6-trimethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane is sourced from PubChem (CID 11990924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).