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

C6H6O3 — CID 699486

IUPAC(1S,5R)-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+/m0/s1
InChIKeyHITOXZPZGPXYHY-UJURSFKZSA-N
MW126.11 g/mol
LogP-0.13
Rot. Bonds

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

(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one (PubChem CID 699486) has the molecular formula C6H6O3 and a molecular weight of 126.11 g/mol. Its IUPAC name is (1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one.

Molecular Properties

Compound Name(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
PubChem CID699486
Molecular FormulaC6H6O3
Molecular Weight126.11 g/mol
Exact Mass126.03
IUPAC Name(1S,5R)-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+/m0/s1
InChIKeyHITOXZPZGPXYHY-UJURSFKZSA-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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Related Compounds

6,8-Dioxabicyclo3.2.1oct-3-en-2-one, (1R,5R)-
CID 5460915
(1R,5S)-3-fluoro-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
CID 145961431
1,6-anhydro-3-bromo-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose
CID 11458381
6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one
CID 566824
6-methoxy-3,6-dihydro-2H-pyran-3-one
CID 13011785
1,6-Anhydro-3,4-dideoxy-glycero-hex-3-enopyranos-2-ulose
CID 148030
(1S,5R)-3-fluoro-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
CID 177414980
1,6-Anhydro-3,4-dideoxy-a-d-glycero-hex-3-enopyranose-2-ulose (1s,5r)-6,8-dioxobicyclo[3.2.1]oct-2-en-4-one
CID 699488
6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one, 3-iodo-, (1S,5R)-
CID 8027251
1,6-anhydro-3,4-dideoxy-4-methyl-beta-D-glycero-hex-3-enopyranos-2-ulose
CID 10034698
(6R)-6-methoxy-2H-pyran-5-one
CID 11768582
6-Ethoxy-2,6-dihydropyran-3-one
CID 12493067

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The IUPAC name of (1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one (CID 699486) is (1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one.
What is the SMILES notation for (1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The canonical SMILES for (1S,5R)-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 (1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The InChIKey is HITOXZPZGPXYHY-UJURSFKZSA-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+/m0/s1.
What are the key properties of (1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
(1S,5R)-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 (1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one is sourced from PubChem (CID 699486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).