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

C7H8O3 — CID 10034698

IUPAC(1S,5R)-2-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
SMILESCC1=CC(=O)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C7H8O3/c1-4-2-5(8)7-9-3-6(4)10-7/h2,6-7H,3H2,1H3/t6-,7-/m1/s1
InChIKeyGKZKCTWRLLFBAF-RNFRBKRXSA-N
MW140.14 g/mol
LogP0.26
Rot. Bonds

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

(1S,5R)-2-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one (PubChem CID 10034698) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is (1S,5R)-2-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one.

Molecular Properties

Compound Name(1S,5R)-2-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
PubChem CID10034698
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name(1S,5R)-2-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
SMILESCC1=CC(=O)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C7H8O3/c1-4-2-5(8)7-9-3-6(4)10-7/h2,6-7H,3H2,1H3/t6-,7-/m1/s1
InChIKeyGKZKCTWRLLFBAF-RNFRBKRXSA-N
XLogP0.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The IUPAC name of (1S,5R)-2-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one (CID 10034698) is (1S,5R)-2-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one.
What is the SMILES notation for (1S,5R)-2-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The canonical SMILES for (1S,5R)-2-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one is CC1=CC(=O)[C@@H]2OC[C@H]1O2.
What is the InChIKey of (1S,5R)-2-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The InChIKey is GKZKCTWRLLFBAF-RNFRBKRXSA-N. The full InChI is InChI=1S/C7H8O3/c1-4-2-5(8)7-9-3-6(4)10-7/h2,6-7H,3H2,1H3/t6-,7-/m1/s1.
What are the key properties of (1S,5R)-2-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
(1S,5R)-2-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one has a molecular weight of 140.14 g/mol, XLogP of 0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one is sourced from PubChem (CID 10034698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).