(1R,5S)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one

C6H6O3 — CID 699488

IUPAC(1R,5S)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
SMILESO=C1C=C[C@@H]2CO[C@H]1O2
InChIInChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m1/s1
InChIKeyHITOXZPZGPXYHY-XINAWCOVSA-N
MW126.11 g/mol
LogP-0.13
Rot. Bonds

About (1R,5S)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one

(1R,5S)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one (PubChem CID 699488) has the molecular formula C6H6O3 and a molecular weight of 126.11 g/mol. Its IUPAC name is (1R,5S)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one.

Molecular Properties

Compound Name(1R,5S)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
PubChem CID699488
Molecular FormulaC6H6O3
Molecular Weight126.11 g/mol
Exact Mass126.03
IUPAC Name(1R,5S)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
SMILESO=C1C=C[C@@H]2CO[C@H]1O2
InChIInChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m1/s1
InChIKeyHITOXZPZGPXYHY-XINAWCOVSA-N
XLogP-0.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The IUPAC name of (1R,5S)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one (CID 699488) is (1R,5S)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one.
What is the SMILES notation for (1R,5S)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The canonical SMILES for (1R,5S)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one is O=C1C=C[C@@H]2CO[C@H]1O2.
What is the InChIKey of (1R,5S)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The InChIKey is HITOXZPZGPXYHY-XINAWCOVSA-N. The full InChI is InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m1/s1.
What are the key properties of (1R,5S)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
(1R,5S)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one has a molecular weight of 126.11 g/mol, XLogP of -0.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one is sourced from PubChem (CID 699488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).