methyl 2-[(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl]acetate

C12H18O4 — CID 11746321

IUPACmethyl 2-[(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CC2(CCCCC2)OC1=O
InChIInChI=1S/C12H18O4/c1-15-10(13)7-9-8-12(16-11(9)14)5-3-2-4-6-12/h9H,2-8H2,1H3/t9-/m1/s1
InChIKeyWRVSBOGDHMCLCC-SECBINFHSA-N
MW226.27 g/mol
LogP1.82
Rot. Bonds2

About methyl 2-[(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl]acetate

methyl 2-[(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl]acetate (PubChem CID 11746321) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 2-[(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl]acetate
PubChem CID11746321
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 2-[(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CC2(CCCCC2)OC1=O
InChIInChI=1S/C12H18O4/c1-15-10(13)7-9-8-12(16-11(9)14)5-3-2-4-6-12/h9H,2-8H2,1H3/t9-/m1/s1
InChIKeyWRVSBOGDHMCLCC-SECBINFHSA-N
XLogP1.82
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 ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl]acetate (CID 11746321) is methyl 2-[(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl]acetate is COC(=O)C[C@@H]1CC2(CCCCC2)OC1=O.
What is the InChIKey of methyl 2-[(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl]acetate?
The InChIKey is WRVSBOGDHMCLCC-SECBINFHSA-N. The full InChI is InChI=1S/C12H18O4/c1-15-10(13)7-9-8-12(16-11(9)14)5-3-2-4-6-12/h9H,2-8H2,1H3/t9-/m1/s1.
What are the key properties of methyl 2-[(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl]acetate?
methyl 2-[(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl]acetate has a molecular weight of 226.27 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 11746321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).