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

C17H31NO2 — CID 11991923

IUPAC(3S,6R,8R,10S,13R)-2,2,6-trimethyl-13-propan-2-yl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
SMILESCC(C)[C@@H]1CN2[C@H](CO1)O[C@@H]1C[C@H](C)CC[C@H]1C2(C)C
InChIInChI=1S/C17H31NO2/c1-11(2)15-9-18-16(10-19-15)20-14-8-12(3)6-7-13(14)17(18,4)5/h11-16H,6-10H2,1-5H3/t12-,13-,14-,15+,16+/m1/s1
InChIKeyOGOVNHDHYXAWJO-SUJAAXHWSA-N
MW281.44 g/mol
LogP3.28
Rot. Bonds1

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

(3S,6R,8R,10S,13R)-2,2,6-trimethyl-13-propan-2-yl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane (PubChem CID 11991923) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is (3S,6R,8R,10S,13R)-2,2,6-trimethyl-13-propan-2-yl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane.

Molecular Properties

Compound Name(3S,6R,8R,10S,13R)-2,2,6-trimethyl-13-propan-2-yl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
PubChem CID11991923
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name(3S,6R,8R,10S,13R)-2,2,6-trimethyl-13-propan-2-yl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
SMILESCC(C)[C@@H]1CN2[C@H](CO1)O[C@@H]1C[C@H](C)CC[C@H]1C2(C)C
InChIInChI=1S/C17H31NO2/c1-11(2)15-9-18-16(10-19-15)20-14-8-12(3)6-7-13(14)17(18,4)5/h11-16H,6-10H2,1-5H3/t12-,13-,14-,15+,16+/m1/s1
InChIKeyOGOVNHDHYXAWJO-SUJAAXHWSA-N
XLogP3.28
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,6R,8R,10S,13R)-2,2,6-trimethyl-13-propan-2-yl-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,13R)-2,2,6-trimethyl-13-propan-2-yl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
The IUPAC name of (3S,6R,8R,10S,13R)-2,2,6-trimethyl-13-propan-2-yl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane (CID 11991923) is (3S,6R,8R,10S,13R)-2,2,6-trimethyl-13-propan-2-yl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane.
What is the SMILES notation for (3S,6R,8R,10S,13R)-2,2,6-trimethyl-13-propan-2-yl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
The canonical SMILES for (3S,6R,8R,10S,13R)-2,2,6-trimethyl-13-propan-2-yl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane is CC(C)[C@@H]1CN2[C@H](CO1)O[C@@H]1C[C@H](C)CC[C@H]1C2(C)C.
What is the InChIKey of (3S,6R,8R,10S,13R)-2,2,6-trimethyl-13-propan-2-yl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
The InChIKey is OGOVNHDHYXAWJO-SUJAAXHWSA-N. The full InChI is InChI=1S/C17H31NO2/c1-11(2)15-9-18-16(10-19-15)20-14-8-12(3)6-7-13(14)17(18,4)5/h11-16H,6-10H2,1-5H3/t12-,13-,14-,15+,16+/m1/s1.
What are the key properties of (3S,6R,8R,10S,13R)-2,2,6-trimethyl-13-propan-2-yl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
(3S,6R,8R,10S,13R)-2,2,6-trimethyl-13-propan-2-yl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane has a molecular weight of 281.44 g/mol, XLogP of 3.28, 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,13R)-2,2,6-trimethyl-13-propan-2-yl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane is sourced from PubChem (CID 11991923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).