(1R,4R,5S)-4-ethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one

C9H14O3 — CID 13429349

IUPAC(1R,4R,5S)-4-ethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one
SMILESCC[C@@H]1CO[C@H]2CC(=O)C[C@@H]1O2
InChIInChI=1S/C9H14O3/c1-2-6-5-11-9-4-7(10)3-8(6)12-9/h6,8-9H,2-5H2,1H3/t6-,8+,9-/m1/s1
InChIKeyKVTDOOCWWXLMJS-BWVDBABLSA-N
MW170.21 g/mol
LogP1.12
Rot. Bonds1

About (1R,4R,5S)-4-ethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one

(1R,4R,5S)-4-ethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one (PubChem CID 13429349) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (1R,4R,5S)-4-ethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name(1R,4R,5S)-4-ethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one
PubChem CID13429349
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(1R,4R,5S)-4-ethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one
SMILESCC[C@@H]1CO[C@H]2CC(=O)C[C@@H]1O2
InChIInChI=1S/C9H14O3/c1-2-6-5-11-9-4-7(10)3-8(6)12-9/h6,8-9H,2-5H2,1H3/t6-,8+,9-/m1/s1
InChIKeyKVTDOOCWWXLMJS-BWVDBABLSA-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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-4-ethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one?
The IUPAC name of (1R,4R,5S)-4-ethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one (CID 13429349) is (1R,4R,5S)-4-ethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for (1R,4R,5S)-4-ethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for (1R,4R,5S)-4-ethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one is CC[C@@H]1CO[C@H]2CC(=O)C[C@@H]1O2.
What is the InChIKey of (1R,4R,5S)-4-ethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one?
The InChIKey is KVTDOOCWWXLMJS-BWVDBABLSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-6-5-11-9-4-7(10)3-8(6)12-9/h6,8-9H,2-5H2,1H3/t6-,8+,9-/m1/s1.
What are the key properties of (1R,4R,5S)-4-ethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one?
(1R,4R,5S)-4-ethyl-2,9-dioxabicyclo[3.3.1]nonan-7-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,5S)-4-ethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 13429349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).