(1R,5S,6R,8R)-6,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-3-one

C9H14O3 — CID 46217811

IUPAC(1R,5S,6R,8R)-6,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-3-one
SMILESC[C@@H]1C[C@@H](C)[C@@H]2CC(=O)O[C@H]1O2
InChIInChI=1S/C9H14O3/c1-5-3-6(2)9-11-7(5)4-8(10)12-9/h5-7,9H,3-4H2,1-2H3/t5-,6-,7+,9-/m1/s1
InChIKeyYQYBTHPGUTYUTH-JAGXHNFQSA-N
MW170.21 g/mol
LogP1.32
Rot. Bonds

About (1R,5S,6R,8R)-6,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-3-one

(1R,5S,6R,8R)-6,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-3-one (PubChem CID 46217811) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (1R,5S,6R,8R)-6,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1R,5S,6R,8R)-6,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-3-one
PubChem CID46217811
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(1R,5S,6R,8R)-6,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-3-one
SMILESC[C@@H]1C[C@@H](C)[C@@H]2CC(=O)O[C@H]1O2
InChIInChI=1S/C9H14O3/c1-5-3-6(2)9-11-7(5)4-8(10)12-9/h5-7,9H,3-4H2,1-2H3/t5-,6-,7+,9-/m1/s1
InChIKeyYQYBTHPGUTYUTH-JAGXHNFQSA-N
XLogP1.32
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 ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,8R)-6,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1R,5S,6R,8R)-6,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-3-one (CID 46217811) is (1R,5S,6R,8R)-6,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1R,5S,6R,8R)-6,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1R,5S,6R,8R)-6,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-3-one is C[C@@H]1C[C@@H](C)[C@@H]2CC(=O)O[C@H]1O2.
What is the InChIKey of (1R,5S,6R,8R)-6,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-3-one?
The InChIKey is YQYBTHPGUTYUTH-JAGXHNFQSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-3-6(2)9-11-7(5)4-8(10)12-9/h5-7,9H,3-4H2,1-2H3/t5-,6-,7+,9-/m1/s1.
What are the key properties of (1R,5S,6R,8R)-6,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-3-one?
(1R,5S,6R,8R)-6,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-3-one has a molecular weight of 170.21 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,8R)-6,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 46217811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).