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

C21H31NO2 — CID 11991840

IUPAC(3S,6R,8R,10S,11S,13R)-2,2,6,13-tetramethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@H](c3ccccc3)O[C@H](C)CN1C2(C)C
InChIInChI=1S/C21H31NO2/c1-14-10-11-17-18(12-14)24-20-19(16-8-6-5-7-9-16)23-15(2)13-22(20)21(17,3)4/h5-9,14-15,17-20H,10-13H2,1-4H3/t14-,15-,17-,18-,19+,20+/m1/s1
InChIKeyNXBKUDSVRPIMPG-YEYGNOCGSA-N
MW329.48 g/mol
LogP4.39
Rot. Bonds1

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

(3S,6R,8R,10S,11S,13R)-2,2,6,13-tetramethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane (PubChem CID 11991840) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is (3S,6R,8R,10S,11S,13R)-2,2,6,13-tetramethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane.

Molecular Properties

Compound Name(3S,6R,8R,10S,11S,13R)-2,2,6,13-tetramethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
PubChem CID11991840
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name(3S,6R,8R,10S,11S,13R)-2,2,6,13-tetramethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@H](c3ccccc3)O[C@H](C)CN1C2(C)C
InChIInChI=1S/C21H31NO2/c1-14-10-11-17-18(12-14)24-20-19(16-8-6-5-7-9-16)23-15(2)13-22(20)21(17,3)4/h5-9,14-15,17-20H,10-13H2,1-4H3/t14-,15-,17-,18-,19+,20+/m1/s1
InChIKeyNXBKUDSVRPIMPG-YEYGNOCGSA-N
XLogP4.39
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,6R,8R,10S,11S,13R)-2,2,6,13-tetramethyl-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)-2,2,6,13-tetramethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
The IUPAC name of (3S,6R,8R,10S,11S,13R)-2,2,6,13-tetramethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane (CID 11991840) is (3S,6R,8R,10S,11S,13R)-2,2,6,13-tetramethyl-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)-2,2,6,13-tetramethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
The canonical SMILES for (3S,6R,8R,10S,11S,13R)-2,2,6,13-tetramethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@H](c3ccccc3)O[C@H](C)CN1C2(C)C.
What is the InChIKey of (3S,6R,8R,10S,11S,13R)-2,2,6,13-tetramethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
The InChIKey is NXBKUDSVRPIMPG-YEYGNOCGSA-N. The full InChI is InChI=1S/C21H31NO2/c1-14-10-11-17-18(12-14)24-20-19(16-8-6-5-7-9-16)23-15(2)13-22(20)21(17,3)4/h5-9,14-15,17-20H,10-13H2,1-4H3/t14-,15-,17-,18-,19+,20+/m1/s1.
What are the key properties of (3S,6R,8R,10S,11S,13R)-2,2,6,13-tetramethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
(3S,6R,8R,10S,11S,13R)-2,2,6,13-tetramethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane has a molecular weight of 329.48 g/mol, XLogP of 4.39, 1 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)-2,2,6,13-tetramethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane is sourced from PubChem (CID 11991840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).