(1S,5R)-7-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one

C8H12O3 — CID 101028712

IUPAC(1S,5R)-7-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESCC1C[C@H]2C[C@H](CC(=O)O2)O1
InChIInChI=1S/C8H12O3/c1-5-2-6-3-7(10-5)4-8(9)11-6/h5-7H,2-4H2,1H3/t5?,6-,7+/m0/s1
InChIKeyCSLHHTJTXNNRSR-BOJSHJERSA-N
MW156.18 g/mol
LogP0.87
Rot. Bonds

About (1S,5R)-7-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one

(1S,5R)-7-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one (PubChem CID 101028712) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (1S,5R)-7-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1S,5R)-7-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
PubChem CID101028712
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(1S,5R)-7-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESCC1C[C@H]2C[C@H](CC(=O)O2)O1
InChIInChI=1S/C8H12O3/c1-5-2-6-3-7(10-5)4-8(9)11-6/h5-7H,2-4H2,1H3/t5?,6-,7+/m0/s1
InChIKeyCSLHHTJTXNNRSR-BOJSHJERSA-N
XLogP0.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1S,5R)-7-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one (CID 101028712) is (1S,5R)-7-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1S,5R)-7-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1S,5R)-7-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one is CC1C[C@H]2C[C@H](CC(=O)O2)O1.
What is the InChIKey of (1S,5R)-7-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The InChIKey is CSLHHTJTXNNRSR-BOJSHJERSA-N. The full InChI is InChI=1S/C8H12O3/c1-5-2-6-3-7(10-5)4-8(9)11-6/h5-7H,2-4H2,1H3/t5?,6-,7+/m0/s1.
What are the key properties of (1S,5R)-7-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one?
(1S,5R)-7-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one has a molecular weight of 156.18 g/mol, XLogP of 0.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 101028712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).