(1S,2S,4S,7S)-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene

C6H6O2 — CID 11040649

IUPAC(1S,2S,4S,7S)-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene
SMILESC1=C[C@@H]2O[C@@H]2[C@H]2O[C@@H]12
InChIInChI=1S/C6H6O2/c1-2-4-6(8-4)5-3(1)7-5/h1-6H/t3-,4-,5-,6-/m0/s1
InChIKeyLWOLJZRFQMSDAZ-BXKVDMCESA-N
MW110.11 g/mol
LogP0.09
Rot. Bonds

About (1S,2S,4S,7S)-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene

(1S,2S,4S,7S)-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene (PubChem CID 11040649) has the molecular formula C6H6O2 and a molecular weight of 110.11 g/mol. Its IUPAC name is (1S,2S,4S,7S)-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene.

Molecular Properties

Compound Name(1S,2S,4S,7S)-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene
PubChem CID11040649
Molecular FormulaC6H6O2
Molecular Weight110.11 g/mol
Exact Mass110.04
IUPAC Name(1S,2S,4S,7S)-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene
SMILESC1=C[C@@H]2O[C@@H]2[C@H]2O[C@@H]12
InChIInChI=1S/C6H6O2/c1-2-4-6(8-4)5-3(1)7-5/h1-6H/t3-,4-,5-,6-/m0/s1
InChIKeyLWOLJZRFQMSDAZ-BXKVDMCESA-N
XLogP0.09
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.11
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,7S)-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene?
The IUPAC name of (1S,2S,4S,7S)-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene (CID 11040649) is (1S,2S,4S,7S)-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene.
What is the SMILES notation for (1S,2S,4S,7S)-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene?
The canonical SMILES for (1S,2S,4S,7S)-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene is C1=C[C@@H]2O[C@@H]2[C@H]2O[C@@H]12.
What is the InChIKey of (1S,2S,4S,7S)-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene?
The InChIKey is LWOLJZRFQMSDAZ-BXKVDMCESA-N. The full InChI is InChI=1S/C6H6O2/c1-2-4-6(8-4)5-3(1)7-5/h1-6H/t3-,4-,5-,6-/m0/s1.
What are the key properties of (1S,2S,4S,7S)-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene?
(1S,2S,4S,7S)-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene has a molecular weight of 110.11 g/mol, XLogP of 0.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,7S)-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene is sourced from PubChem (CID 11040649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).