2,5,5-trimethyl-8-oxabicyclo[5.1.0]octan-3-ol

C10H18O2 — CID 12586523

IUPAC2,5,5-trimethyl-8-oxabicyclo[5.1.0]octan-3-ol
SMILESCC1C(O)CC(C)(C)CC2OC21
InChIInChI=1S/C10H18O2/c1-6-7(11)4-10(2,3)5-8-9(6)12-8/h6-9,11H,4-5H2,1-3H3
InChIKeyHPYHAYCLXSHCLT-UHFFFAOYSA-N
MW170.25 g/mol
LogP1.57
Rot. Bonds

About 2,5,5-trimethyl-8-oxabicyclo[5.1.0]octan-3-ol

2,5,5-trimethyl-8-oxabicyclo[5.1.0]octan-3-ol (PubChem CID 12586523) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2,5,5-trimethyl-8-oxabicyclo[5.1.0]octan-3-ol.

Molecular Properties

Compound Name2,5,5-trimethyl-8-oxabicyclo[5.1.0]octan-3-ol
PubChem CID12586523
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2,5,5-trimethyl-8-oxabicyclo[5.1.0]octan-3-ol
SMILESCC1C(O)CC(C)(C)CC2OC21
InChIInChI=1S/C10H18O2/c1-6-7(11)4-10(2,3)5-8-9(6)12-8/h6-9,11H,4-5H2,1-3H3
InChIKeyHPYHAYCLXSHCLT-UHFFFAOYSA-N
XLogP1.57
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethyl-8-oxabicyclo[5.1.0]octan-3-ol?
The IUPAC name of 2,5,5-trimethyl-8-oxabicyclo[5.1.0]octan-3-ol (CID 12586523) is 2,5,5-trimethyl-8-oxabicyclo[5.1.0]octan-3-ol.
What is the SMILES notation for 2,5,5-trimethyl-8-oxabicyclo[5.1.0]octan-3-ol?
The canonical SMILES for 2,5,5-trimethyl-8-oxabicyclo[5.1.0]octan-3-ol is CC1C(O)CC(C)(C)CC2OC21.
What is the InChIKey of 2,5,5-trimethyl-8-oxabicyclo[5.1.0]octan-3-ol?
The InChIKey is HPYHAYCLXSHCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-6-7(11)4-10(2,3)5-8-9(6)12-8/h6-9,11H,4-5H2,1-3H3.
What are the key properties of 2,5,5-trimethyl-8-oxabicyclo[5.1.0]octan-3-ol?
2,5,5-trimethyl-8-oxabicyclo[5.1.0]octan-3-ol has a molecular weight of 170.25 g/mol, XLogP of 1.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyl-8-oxabicyclo[5.1.0]octan-3-ol is sourced from PubChem (CID 12586523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).