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

C6H8O3 — CID 12896878

IUPAC(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-2-one
SMILESO=C1CC[C@@H]2OC[C@@H]1O2
InChIInChI=1S/C6H8O3/c7-4-1-2-6-8-3-5(4)9-6/h5-6H,1-3H2/t5-,6+/m0/s1
InChIKeyCRGRZRFQOSNMIH-NTSWFWBYSA-N
MW128.13 g/mol
LogP0.09
Rot. Bonds

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

(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-2-one (PubChem CID 12896878) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-2-one
PubChem CID12896878
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-2-one
SMILESO=C1CC[C@@H]2OC[C@@H]1O2
InChIInChI=1S/C6H8O3/c7-4-1-2-6-8-3-5(4)9-6/h5-6H,1-3H2/t5-,6+/m0/s1
InChIKeyCRGRZRFQOSNMIH-NTSWFWBYSA-N
XLogP0.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-2-one (CID 12896878) is (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-2-one is O=C1CC[C@@H]2OC[C@@H]1O2.
What is the InChIKey of (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-2-one?
The InChIKey is CRGRZRFQOSNMIH-NTSWFWBYSA-N. The full InChI is InChI=1S/C6H8O3/c7-4-1-2-6-8-3-5(4)9-6/h5-6H,1-3H2/t5-,6+/m0/s1.
What are the key properties of (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-2-one?
(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-2-one has a molecular weight of 128.13 g/mol, XLogP of 0.09, 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]octan-2-one is sourced from PubChem (CID 12896878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).