4,7,7-trimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one

C9H14O3 — CID 10241227

IUPAC4,7,7-trimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one
SMILESCC1CC(=O)C2OC1OC2(C)C
InChIInChI=1S/C9H14O3/c1-5-4-6(10)7-9(2,3)12-8(5)11-7/h5,7-8H,4H2,1-3H3
InChIKeyDGTMIYUIONXWPB-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.12
Rot. Bonds

About 4,7,7-trimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one

4,7,7-trimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one (PubChem CID 10241227) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4,7,7-trimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name4,7,7-trimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one
PubChem CID10241227
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name4,7,7-trimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one
SMILESCC1CC(=O)C2OC1OC2(C)C
InChIInChI=1S/C9H14O3/c1-5-4-6(10)7-9(2,3)12-8(5)11-7/h5,7-8H,4H2,1-3H3
InChIKeyDGTMIYUIONXWPB-UHFFFAOYSA-N
XLogP1.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
The IUPAC name of 4,7,7-trimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one (CID 10241227) is 4,7,7-trimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for 4,7,7-trimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for 4,7,7-trimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one is CC1CC(=O)C2OC1OC2(C)C.
What is the InChIKey of 4,7,7-trimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
The InChIKey is DGTMIYUIONXWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-4-6(10)7-9(2,3)12-8(5)11-7/h5,7-8H,4H2,1-3H3.
What are the key properties of 4,7,7-trimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
4,7,7-trimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one has a molecular weight of 170.21 g/mol, XLogP of 1.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 10241227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).