methyl 2-[(5S,9R)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]propanoate

C12H18O4 — CID 135068730

IUPACmethyl 2-[(5S,9R)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]propanoate
SMILESCOC(=O)C(C)[C@H]1CCC[C@]12CCC(=O)O2
InChIInChI=1S/C12H18O4/c1-8(11(14)15-2)9-4-3-6-12(9)7-5-10(13)16-12/h8-9H,3-7H2,1-2H3/t8?,9-,12+/m1/s1
InChIKeyVNAUZOFKXBXNDL-IBMSWFNTSA-N
MW226.27 g/mol
LogP1.67
Rot. Bonds2

About methyl 2-[(5S,9R)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]propanoate

methyl 2-[(5S,9R)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]propanoate (PubChem CID 135068730) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 2-[(5S,9R)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5S,9R)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]propanoate
PubChem CID135068730
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 2-[(5S,9R)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]propanoate
SMILESCOC(=O)C(C)[C@H]1CCC[C@]12CCC(=O)O2
InChIInChI=1S/C12H18O4/c1-8(11(14)15-2)9-4-3-6-12(9)7-5-10(13)16-12/h8-9H,3-7H2,1-2H3/t8?,9-,12+/m1/s1
InChIKeyVNAUZOFKXBXNDL-IBMSWFNTSA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5S,9R)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]propanoate?
The IUPAC name of methyl 2-[(5S,9R)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]propanoate (CID 135068730) is methyl 2-[(5S,9R)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]propanoate.
What is the SMILES notation for methyl 2-[(5S,9R)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]propanoate?
The canonical SMILES for methyl 2-[(5S,9R)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]propanoate is COC(=O)C(C)[C@H]1CCC[C@]12CCC(=O)O2.
What is the InChIKey of methyl 2-[(5S,9R)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]propanoate?
The InChIKey is VNAUZOFKXBXNDL-IBMSWFNTSA-N. The full InChI is InChI=1S/C12H18O4/c1-8(11(14)15-2)9-4-3-6-12(9)7-5-10(13)16-12/h8-9H,3-7H2,1-2H3/t8?,9-,12+/m1/s1.
What are the key properties of methyl 2-[(5S,9R)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]propanoate?
methyl 2-[(5S,9R)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]propanoate has a molecular weight of 226.27 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5S,9R)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]propanoate is sourced from PubChem (CID 135068730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).