(5aS,7S,9aS,9bR)-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][2,1]benzoxazole

C13H21NO — CID 71559950

IUPAC(5aS,7S,9aS,9bR)-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][2,1]benzoxazole
SMILESC[C@H]1CC[C@H]2[C@@H](CCC3=NOC[C@@]32C)C1
InChIInChI=1S/C13H21NO/c1-9-3-5-11-10(7-9)4-6-12-13(11,2)8-15-14-12/h9-11H,3-8H2,1-2H3/t9-,10-,11-,13+/m0/s1
InChIKeyCDHTWGDFDAGPFL-MRBYEJRBSA-N
MW207.32 g/mol
LogP3.23
Rot. Bonds

About (5aS,7S,9aS,9bR)-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][2,1]benzoxazole

(5aS,7S,9aS,9bR)-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][2,1]benzoxazole (PubChem CID 71559950) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (5aS,7S,9aS,9bR)-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][2,1]benzoxazole.

Molecular Properties

Compound Name(5aS,7S,9aS,9bR)-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][2,1]benzoxazole
PubChem CID71559950
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(5aS,7S,9aS,9bR)-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][2,1]benzoxazole
SMILESC[C@H]1CC[C@H]2[C@@H](CCC3=NOC[C@@]32C)C1
InChIInChI=1S/C13H21NO/c1-9-3-5-11-10(7-9)4-6-12-13(11,2)8-15-14-12/h9-11H,3-8H2,1-2H3/t9-,10-,11-,13+/m0/s1
InChIKeyCDHTWGDFDAGPFL-MRBYEJRBSA-N
XLogP3.23
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5aS,7S,9aS,9bR)-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][2,1]benzoxazole?
The IUPAC name of (5aS,7S,9aS,9bR)-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][2,1]benzoxazole (CID 71559950) is (5aS,7S,9aS,9bR)-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][2,1]benzoxazole.
What is the SMILES notation for (5aS,7S,9aS,9bR)-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][2,1]benzoxazole?
The canonical SMILES for (5aS,7S,9aS,9bR)-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][2,1]benzoxazole is C[C@H]1CC[C@H]2[C@@H](CCC3=NOC[C@@]32C)C1.
What is the InChIKey of (5aS,7S,9aS,9bR)-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][2,1]benzoxazole?
The InChIKey is CDHTWGDFDAGPFL-MRBYEJRBSA-N. The full InChI is InChI=1S/C13H21NO/c1-9-3-5-11-10(7-9)4-6-12-13(11,2)8-15-14-12/h9-11H,3-8H2,1-2H3/t9-,10-,11-,13+/m0/s1.
What are the key properties of (5aS,7S,9aS,9bR)-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][2,1]benzoxazole?
(5aS,7S,9aS,9bR)-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][2,1]benzoxazole has a molecular weight of 207.32 g/mol, XLogP of 3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,7S,9aS,9bR)-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][2,1]benzoxazole is sourced from PubChem (CID 71559950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).