4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole

C13H19NO2 — CID 142407555

IUPAC4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole
SMILESCC12CCCOC1C(C)(C)c1oncc1C2
InChIInChI=1S/C13H19NO2/c1-12(2)10-9(8-14-16-10)7-13(3)5-4-6-15-11(12)13/h8,11H,4-7H2,1-3H3
InChIKeyIIDZQMNORKJMJF-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.69
Rot. Bonds

About 4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole

4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole (PubChem CID 142407555) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole.

Molecular Properties

Compound Name4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole
PubChem CID142407555
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole
SMILESCC12CCCOC1C(C)(C)c1oncc1C2
InChIInChI=1S/C13H19NO2/c1-12(2)10-9(8-14-16-10)7-13(3)5-4-6-15-11(12)13/h8,11H,4-7H2,1-3H3
InChIKeyIIDZQMNORKJMJF-UHFFFAOYSA-N
XLogP2.69
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole?
The IUPAC name of 4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole (CID 142407555) is 4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole.
What is the SMILES notation for 4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole?
The canonical SMILES for 4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole is CC12CCCOC1C(C)(C)c1oncc1C2.
What is the InChIKey of 4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole?
The InChIKey is IIDZQMNORKJMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-12(2)10-9(8-14-16-10)7-13(3)5-4-6-15-11(12)13/h8,11H,4-7H2,1-3H3.
What are the key properties of 4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole?
4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole has a molecular weight of 221.30 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole is sourced from PubChem (CID 142407555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).