ethyl 2-[(1S,6S)-7,9-dioxabicyclo[4.2.1]nonan-6-yl]acetate

C11H18O4 — CID 14445035

IUPACethyl 2-[(1S,6S)-7,9-dioxabicyclo[4.2.1]nonan-6-yl]acetate
SMILESCCOC(=O)C[C@@]12CCCC[C@@H](CO1)O2
InChIInChI=1S/C11H18O4/c1-2-13-10(12)7-11-6-4-3-5-9(15-11)8-14-11/h9H,2-8H2,1H3/t9-,11-/m0/s1
InChIKeyWOBDJWHBXZVBHJ-ONGXEEELSA-N
MW214.26 g/mol
LogP1.63
Rot. Bonds3

About ethyl 2-[(1S,6S)-7,9-dioxabicyclo[4.2.1]nonan-6-yl]acetate

ethyl 2-[(1S,6S)-7,9-dioxabicyclo[4.2.1]nonan-6-yl]acetate (PubChem CID 14445035) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl 2-[(1S,6S)-7,9-dioxabicyclo[4.2.1]nonan-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,6S)-7,9-dioxabicyclo[4.2.1]nonan-6-yl]acetate
PubChem CID14445035
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl 2-[(1S,6S)-7,9-dioxabicyclo[4.2.1]nonan-6-yl]acetate
SMILESCCOC(=O)C[C@@]12CCCC[C@@H](CO1)O2
InChIInChI=1S/C11H18O4/c1-2-13-10(12)7-11-6-4-3-5-9(15-11)8-14-11/h9H,2-8H2,1H3/t9-,11-/m0/s1
InChIKeyWOBDJWHBXZVBHJ-ONGXEEELSA-N
XLogP1.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,6S)-7,9-dioxabicyclo[4.2.1]nonan-6-yl]acetate?
The IUPAC name of ethyl 2-[(1S,6S)-7,9-dioxabicyclo[4.2.1]nonan-6-yl]acetate (CID 14445035) is ethyl 2-[(1S,6S)-7,9-dioxabicyclo[4.2.1]nonan-6-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,6S)-7,9-dioxabicyclo[4.2.1]nonan-6-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,6S)-7,9-dioxabicyclo[4.2.1]nonan-6-yl]acetate is CCOC(=O)C[C@@]12CCCC[C@@H](CO1)O2.
What is the InChIKey of ethyl 2-[(1S,6S)-7,9-dioxabicyclo[4.2.1]nonan-6-yl]acetate?
The InChIKey is WOBDJWHBXZVBHJ-ONGXEEELSA-N. The full InChI is InChI=1S/C11H18O4/c1-2-13-10(12)7-11-6-4-3-5-9(15-11)8-14-11/h9H,2-8H2,1H3/t9-,11-/m0/s1.
What are the key properties of ethyl 2-[(1S,6S)-7,9-dioxabicyclo[4.2.1]nonan-6-yl]acetate?
ethyl 2-[(1S,6S)-7,9-dioxabicyclo[4.2.1]nonan-6-yl]acetate has a molecular weight of 214.26 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,6S)-7,9-dioxabicyclo[4.2.1]nonan-6-yl]acetate is sourced from PubChem (CID 14445035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).