ethyl 2-[(1S,4R)-4-acetyloxyspiro[4.4]nonan-1-yl]acetate

C15H24O4 — CID 11565242

IUPACethyl 2-[(1S,4R)-4-acetyloxyspiro[4.4]nonan-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1CC[C@@H](OC(C)=O)C12CCCC2
InChIInChI=1S/C15H24O4/c1-3-18-14(17)10-12-6-7-13(19-11(2)16)15(12)8-4-5-9-15/h12-13H,3-10H2,1-2H3/t12-,13+/m0/s1
InChIKeyIKBIJVGMGHUFSB-QWHCGFSZSA-N
MW268.35 g/mol
LogP2.84
Rot. Bonds4

About ethyl 2-[(1S,4R)-4-acetyloxyspiro[4.4]nonan-1-yl]acetate

ethyl 2-[(1S,4R)-4-acetyloxyspiro[4.4]nonan-1-yl]acetate (PubChem CID 11565242) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is ethyl 2-[(1S,4R)-4-acetyloxyspiro[4.4]nonan-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,4R)-4-acetyloxyspiro[4.4]nonan-1-yl]acetate
PubChem CID11565242
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Nameethyl 2-[(1S,4R)-4-acetyloxyspiro[4.4]nonan-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1CC[C@@H](OC(C)=O)C12CCCC2
InChIInChI=1S/C15H24O4/c1-3-18-14(17)10-12-6-7-13(19-11(2)16)15(12)8-4-5-9-15/h12-13H,3-10H2,1-2H3/t12-,13+/m0/s1
InChIKeyIKBIJVGMGHUFSB-QWHCGFSZSA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,4R)-4-acetyloxyspiro[4.4]nonan-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S,4R)-4-acetyloxyspiro[4.4]nonan-1-yl]acetate (CID 11565242) is ethyl 2-[(1S,4R)-4-acetyloxyspiro[4.4]nonan-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,4R)-4-acetyloxyspiro[4.4]nonan-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,4R)-4-acetyloxyspiro[4.4]nonan-1-yl]acetate is CCOC(=O)C[C@@H]1CC[C@@H](OC(C)=O)C12CCCC2.
What is the InChIKey of ethyl 2-[(1S,4R)-4-acetyloxyspiro[4.4]nonan-1-yl]acetate?
The InChIKey is IKBIJVGMGHUFSB-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H24O4/c1-3-18-14(17)10-12-6-7-13(19-11(2)16)15(12)8-4-5-9-15/h12-13H,3-10H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of ethyl 2-[(1S,4R)-4-acetyloxyspiro[4.4]nonan-1-yl]acetate?
ethyl 2-[(1S,4R)-4-acetyloxyspiro[4.4]nonan-1-yl]acetate has a molecular weight of 268.35 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,4R)-4-acetyloxyspiro[4.4]nonan-1-yl]acetate is sourced from PubChem (CID 11565242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).