(1R,4R,5R)-5-ethyl-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one

C9H14O3 — CID 10855920

IUPAC(1R,4R,5R)-5-ethyl-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one
SMILESCC[C@@]12OC[C@@H](O1)C(=O)C[C@H]2C
InChIInChI=1S/C9H14O3/c1-3-9-6(2)4-7(10)8(12-9)5-11-9/h6,8H,3-5H2,1-2H3/t6-,8-,9-/m1/s1
InChIKeyOEJRJDKXFIXGSD-FTLITQJKSA-N
MW170.21 g/mol
LogP1.12
Rot. Bonds1

About (1R,4R,5R)-5-ethyl-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one

(1R,4R,5R)-5-ethyl-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one (PubChem CID 10855920) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (1R,4R,5R)-5-ethyl-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1R,4R,5R)-5-ethyl-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one
PubChem CID10855920
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(1R,4R,5R)-5-ethyl-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one
SMILESCC[C@@]12OC[C@@H](O1)C(=O)C[C@H]2C
InChIInChI=1S/C9H14O3/c1-3-9-6(2)4-7(10)8(12-9)5-11-9/h6,8H,3-5H2,1-2H3/t6-,8-,9-/m1/s1
InChIKeyOEJRJDKXFIXGSD-FTLITQJKSA-N
XLogP1.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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

Analyze (1R,4R,5R)-5-ethyl-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one with MolForge

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Related Compounds

1,5-Dimethyl-6,8-dioxabicyclo[3.2.1]-octan-2-one
CID 85416041
5-Methyl-1-nonyl-6,8-dioxabicyclo(3.2.1)octan-3-one
CID 86127688
4,7,7-Trimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 10241227
4,5,7,7-Tetramethyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 10241485
5,7,7-Trimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 44324225
(1S,4R,5R)-4,7,7-trimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 44324387
(1R,4S,5S)-4,7,7-trimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 44324388
(1S,5S)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 11147844
7-Decyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 14282949
1-Ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 134936285
7-Ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one
CID 13429320
(1R,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 15975135

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-5-ethyl-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1R,4R,5R)-5-ethyl-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one (CID 10855920) is (1R,4R,5R)-5-ethyl-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1R,4R,5R)-5-ethyl-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1R,4R,5R)-5-ethyl-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one is CC[C@@]12OC[C@@H](O1)C(=O)C[C@H]2C.
What is the InChIKey of (1R,4R,5R)-5-ethyl-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
The InChIKey is OEJRJDKXFIXGSD-FTLITQJKSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-9-6(2)4-7(10)8(12-9)5-11-9/h6,8H,3-5H2,1-2H3/t6-,8-,9-/m1/s1.
What are the key properties of (1R,4R,5R)-5-ethyl-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
(1R,4R,5R)-5-ethyl-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one has a molecular weight of 170.21 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-5-ethyl-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 10855920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).