(1S,2R,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene

C7H8O2 — CID 134928176

IUPAC(1S,2R,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene
SMILESC1=C[C@H]2OO[C@@H]1[C@@H]1C[C@H]12
InChIInChI=1S/C7H8O2/c1-2-7-5-3-4(5)6(1)8-9-7/h1-2,4-7H,3H2/t4-,5-,6-,7+/m1/s1
InChIKeySSTJIHZNVIHGPJ-GBNDHIKLSA-N
MW124.14 g/mol
LogP0.89
Rot. Bonds

About (1S,2R,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene

(1S,2R,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene (PubChem CID 134928176) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is (1S,2R,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene.

Molecular Properties

Compound Name(1S,2R,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene
PubChem CID134928176
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name(1S,2R,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene
SMILESC1=C[C@H]2OO[C@@H]1[C@@H]1C[C@H]12
InChIInChI=1S/C7H8O2/c1-2-7-5-3-4(5)6(1)8-9-7/h1-2,4-7H,3H2/t4-,5-,6-,7+/m1/s1
InChIKeySSTJIHZNVIHGPJ-GBNDHIKLSA-N
XLogP0.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.89
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,2R,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene?
The IUPAC name of (1S,2R,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene (CID 134928176) is (1S,2R,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene.
What is the SMILES notation for (1S,2R,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene?
The canonical SMILES for (1S,2R,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene is C1=C[C@H]2OO[C@@H]1[C@@H]1C[C@H]12.
What is the InChIKey of (1S,2R,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene?
The InChIKey is SSTJIHZNVIHGPJ-GBNDHIKLSA-N. The full InChI is InChI=1S/C7H8O2/c1-2-7-5-3-4(5)6(1)8-9-7/h1-2,4-7H,3H2/t4-,5-,6-,7+/m1/s1.
What are the key properties of (1S,2R,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene?
(1S,2R,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene has a molecular weight of 124.14 g/mol, XLogP of 0.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5R)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene is sourced from PubChem (CID 134928176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).