7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ol;titanium

C6H6O2Ti — CID 174857221

IUPAC7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ol;titanium
SMILESOC12C=CC=CC1O2.[Ti]
InChIInChI=1S/C6H6O2.Ti/c7-6-4-2-1-3-5(6)8-6;/h1-5,7H;
InChIKeyAMNAXHCIQODSIR-UHFFFAOYSA-N
MW157.98 g/mol
LogP0.20
Rot. Bonds

About 7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ol;titanium

7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ol;titanium (PubChem CID 174857221) has the molecular formula C6H6O2Ti and a molecular weight of 157.98 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ol;titanium.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ol;titanium
PubChem CID174857221
Molecular FormulaC6H6O2Ti
Molecular Weight157.98 g/mol
Exact Mass157.98
IUPAC Name7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ol;titanium
SMILESOC12C=CC=CC1O2.[Ti]
InChIInChI=1S/C6H6O2.Ti/c7-6-4-2-1-3-5(6)8-6;/h1-5,7H;
InChIKeyAMNAXHCIQODSIR-UHFFFAOYSA-N
XLogP0.20
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.98
LogP ≤ 50.20
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 7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ol;titanium?
The IUPAC name of 7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ol;titanium (CID 174857221) is 7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ol;titanium.
What is the SMILES notation for 7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ol;titanium?
The canonical SMILES for 7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ol;titanium is OC12C=CC=CC1O2.[Ti].
What is the InChIKey of 7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ol;titanium?
The InChIKey is AMNAXHCIQODSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2.Ti/c7-6-4-2-1-3-5(6)8-6;/h1-5,7H;.
What are the key properties of 7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ol;titanium?
7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ol;titanium has a molecular weight of 157.98 g/mol, XLogP of 0.20, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ol;titanium is sourced from PubChem (CID 174857221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).