(1S,5S,7R)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one

C9H12O3 — CID 11126662

IUPAC(1S,5S,7R)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
SMILESCC[C@H]1O[C@]2(C)C=CC(=O)[C@H]1O2
InChIInChI=1S/C9H12O3/c1-3-7-8-6(10)4-5-9(2,11-7)12-8/h4-5,7-8H,3H2,1-2H3/t7-,8-,9+/m1/s1
InChIKeyQSZHWQOHULROCA-HLTSFMKQSA-N
MW168.19 g/mol
LogP1.04
Rot. Bonds1

About (1S,5S,7R)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one

(1S,5S,7R)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one (PubChem CID 11126662) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (1S,5S,7R)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1S,5S,7R)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
PubChem CID11126662
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(1S,5S,7R)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
SMILESCC[C@H]1O[C@]2(C)C=CC(=O)[C@H]1O2
InChIInChI=1S/C9H12O3/c1-3-7-8-6(10)4-5-9(2,11-7)12-8/h4-5,7-8H,3H2,1-2H3/t7-,8-,9+/m1/s1
InChIKeyQSZHWQOHULROCA-HLTSFMKQSA-N
XLogP1.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1S,5S,7R)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one (CID 11126662) is (1S,5S,7R)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1S,5S,7R)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1S,5S,7R)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one is CC[C@H]1O[C@]2(C)C=CC(=O)[C@H]1O2.
What is the InChIKey of (1S,5S,7R)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is QSZHWQOHULROCA-HLTSFMKQSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-7-8-6(10)4-5-9(2,11-7)12-8/h4-5,7-8H,3H2,1-2H3/t7-,8-,9+/m1/s1.
What are the key properties of (1S,5S,7R)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
(1S,5S,7R)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 168.19 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 11126662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).