(6S)-7-oxabicyclo[4.1.0]hepta-2,4-diene

C6H6O — CID 140984010

IUPAC(6S)-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESC1=CC2O[C@H]2C=C1
InChIInChI=1S/C6H6O/c1-2-4-6-5(3-1)7-6/h1-6H/t5-,6?/m0/s1
InChIKeyWDFZWSZNOFELJY-ZBHICJROSA-N
MW94.11 g/mol
LogP0.88
Rot. Bonds

About (6S)-7-oxabicyclo[4.1.0]hepta-2,4-diene

(6S)-7-oxabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 140984010) has the molecular formula C6H6O and a molecular weight of 94.11 g/mol. Its IUPAC name is (6S)-7-oxabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name(6S)-7-oxabicyclo[4.1.0]hepta-2,4-diene
PubChem CID140984010
Molecular FormulaC6H6O
Molecular Weight94.11 g/mol
Exact Mass94.04
IUPAC Name(6S)-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESC1=CC2O[C@H]2C=C1
InChIInChI=1S/C6H6O/c1-2-4-6-5(3-1)7-6/h1-6H/t5-,6?/m0/s1
InChIKeyWDFZWSZNOFELJY-ZBHICJROSA-N
XLogP0.88
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.11
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (6S)-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of (6S)-7-oxabicyclo[4.1.0]hepta-2,4-diene (CID 140984010) is (6S)-7-oxabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for (6S)-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for (6S)-7-oxabicyclo[4.1.0]hepta-2,4-diene is C1=CC2O[C@H]2C=C1.
What is the InChIKey of (6S)-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is WDFZWSZNOFELJY-ZBHICJROSA-N. The full InChI is InChI=1S/C6H6O/c1-2-4-6-5(3-1)7-6/h1-6H/t5-,6?/m0/s1.
What are the key properties of (6S)-7-oxabicyclo[4.1.0]hepta-2,4-diene?
(6S)-7-oxabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 94.11 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-oxabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 140984010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).