1,3,3,6-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole

C11H21NO — CID 24973881

IUPAC1,3,3,6-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole
SMILESCC1CCC2C(C1)N(C)OC2(C)C
InChIInChI=1S/C11H21NO/c1-8-5-6-9-10(7-8)12(4)13-11(9,2)3/h8-10H,5-7H2,1-4H3
InChIKeyROONJDRBOVFSCQ-UHFFFAOYSA-N
MW183.29 g/mol
LogP2.45
Rot. Bonds

About 1,3,3,6-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole

1,3,3,6-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole (PubChem CID 24973881) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 1,3,3,6-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole.

Molecular Properties

Compound Name1,3,3,6-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole
PubChem CID24973881
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name1,3,3,6-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole
SMILESCC1CCC2C(C1)N(C)OC2(C)C
InChIInChI=1S/C11H21NO/c1-8-5-6-9-10(7-8)12(4)13-11(9,2)3/h8-10H,5-7H2,1-4H3
InChIKeyROONJDRBOVFSCQ-UHFFFAOYSA-N
XLogP2.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Ethyl-3,3,6-trimethyloctahydro-2,1-benzisoxazole
CID 241935
3,3,6-Trimethyl-1-(propan-2-yl)octahydro-2,1-benzoxazole
CID 289910
3,3,5,7-Tetramethyl-1-propan-2-yl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole
CID 156406754
(3aR,5R,7aR)-1,3,3-trimethyl-5-propyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole
CID 156406804
1,3,3,5,7-Pentamethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole
CID 156407099
5,7-Diethyl-1,3,3-trimethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole
CID 156407107
(3aR,5R,7aR)-5-butyl-3,3-dimethyl-1-propan-2-yl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole
CID 156407133
(3aR,5R,7aR)-5-butyl-1-ethyl-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole
CID 156407193
(3aR,5R,7aR)-1-ethyl-3,3-dimethyl-5-propyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole
CID 156407391
(3aR,5R,7S,7aR)-5,7-diethyl-3,3-dimethyl-1-propan-2-yl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole
CID 156407399
(3aR,5R,7aR)-5-butyl-1,3,3-trimethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole
CID 156407494
(3aR,5R,7S,7aR)-1-ethyl-3,3,5,7-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole
CID 156407727

Frequently Asked Questions

What is the IUPAC name of 1,3,3,6-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole?
The IUPAC name of 1,3,3,6-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole (CID 24973881) is 1,3,3,6-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole.
What is the SMILES notation for 1,3,3,6-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole?
The canonical SMILES for 1,3,3,6-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole is CC1CCC2C(C1)N(C)OC2(C)C.
What is the InChIKey of 1,3,3,6-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole?
The InChIKey is ROONJDRBOVFSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-8-5-6-9-10(7-8)12(4)13-11(9,2)3/h8-10H,5-7H2,1-4H3.
What are the key properties of 1,3,3,6-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole?
1,3,3,6-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole has a molecular weight of 183.29 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,6-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole is sourced from PubChem (CID 24973881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).