(1S,6R)-7,8-dioxabicyclo[4.2.2]dec-9-ene

C8H12O2 — CID 11977421

IUPAC(1S,6R)-7,8-dioxabicyclo[4.2.2]dec-9-ene
SMILESC1=C[C@H]2CCCC[C@@H]1OO2
InChIInChI=1S/C8H12O2/c1-2-4-8-6-5-7(3-1)9-10-8/h5-8H,1-4H2/t7-,8+
InChIKeyMNEHGPASSFGNGC-OCAPTIKFSA-N
MW140.18 g/mol
LogP1.82
Rot. Bonds

About (1S,6R)-7,8-dioxabicyclo[4.2.2]dec-9-ene

(1S,6R)-7,8-dioxabicyclo[4.2.2]dec-9-ene (PubChem CID 11977421) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (1S,6R)-7,8-dioxabicyclo[4.2.2]dec-9-ene.

Molecular Properties

Compound Name(1S,6R)-7,8-dioxabicyclo[4.2.2]dec-9-ene
PubChem CID11977421
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(1S,6R)-7,8-dioxabicyclo[4.2.2]dec-9-ene
SMILESC1=C[C@H]2CCCC[C@@H]1OO2
InChIInChI=1S/C8H12O2/c1-2-4-8-6-5-7(3-1)9-10-8/h5-8H,1-4H2/t7-,8+
InChIKeyMNEHGPASSFGNGC-OCAPTIKFSA-N
XLogP1.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-7,8-dioxabicyclo[4.2.2]dec-9-ene?
The IUPAC name of (1S,6R)-7,8-dioxabicyclo[4.2.2]dec-9-ene (CID 11977421) is (1S,6R)-7,8-dioxabicyclo[4.2.2]dec-9-ene.
What is the SMILES notation for (1S,6R)-7,8-dioxabicyclo[4.2.2]dec-9-ene?
The canonical SMILES for (1S,6R)-7,8-dioxabicyclo[4.2.2]dec-9-ene is C1=C[C@H]2CCCC[C@@H]1OO2.
What is the InChIKey of (1S,6R)-7,8-dioxabicyclo[4.2.2]dec-9-ene?
The InChIKey is MNEHGPASSFGNGC-OCAPTIKFSA-N. The full InChI is InChI=1S/C8H12O2/c1-2-4-8-6-5-7(3-1)9-10-8/h5-8H,1-4H2/t7-,8+.
What are the key properties of (1S,6R)-7,8-dioxabicyclo[4.2.2]dec-9-ene?
(1S,6R)-7,8-dioxabicyclo[4.2.2]dec-9-ene has a molecular weight of 140.18 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-7,8-dioxabicyclo[4.2.2]dec-9-ene is sourced from PubChem (CID 11977421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).