4,5,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole

C10H17NO — CID 140521217

IUPAC4,5,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
SMILESCC1CC(C)C2OC=NC2C1C
InChIInChI=1S/C10H17NO/c1-6-4-7(2)10-9(8(6)3)11-5-12-10/h5-10H,4H2,1-3H3
InChIKeyQIBGZZLVNORSND-UHFFFAOYSA-N
MW167.25 g/mol
LogP2.09
Rot. Bonds

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

4,5,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole (PubChem CID 140521217) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 4,5,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole.

Molecular Properties

Compound Name4,5,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
PubChem CID140521217
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name4,5,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
SMILESCC1CC(C)C2OC=NC2C1C
InChIInChI=1S/C10H17NO/c1-6-4-7(2)10-9(8(6)3)11-5-12-10/h5-10H,4H2,1-3H3
InChIKeyQIBGZZLVNORSND-UHFFFAOYSA-N
XLogP2.09
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole?
The IUPAC name of 4,5,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole (CID 140521217) is 4,5,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole.
What is the SMILES notation for 4,5,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole?
The canonical SMILES for 4,5,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole is CC1CC(C)C2OC=NC2C1C.
What is the InChIKey of 4,5,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole?
The InChIKey is QIBGZZLVNORSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-6-4-7(2)10-9(8(6)3)11-5-12-10/h5-10H,4H2,1-3H3.
What are the key properties of 4,5,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole?
4,5,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole has a molecular weight of 167.25 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole is sourced from PubChem (CID 140521217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).