methyl 2-[(4R,5S,7R,8R)-8-acetyl-4-methyl-2-oxo-1-oxaspiro[4.4]nonan-7-yl]acetate

C14H20O5 — CID 15330805

IUPACmethyl 2-[(4R,5S,7R,8R)-8-acetyl-4-methyl-2-oxo-1-oxaspiro[4.4]nonan-7-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@]2(C[C@H]1C(C)=O)OC(=O)C[C@H]2C
InChIInChI=1S/C14H20O5/c1-8-4-13(17)19-14(8)6-10(5-12(16)18-3)11(7-14)9(2)15/h8,10-11H,4-7H2,1-3H3/t8-,10+,11+,14+/m1/s1
InChIKeyQYNAJBUMCLYXBO-ORMVGFHCSA-N
MW268.31 g/mol
LogP1.49
Rot. Bonds3

About methyl 2-[(4R,5S,7R,8R)-8-acetyl-4-methyl-2-oxo-1-oxaspiro[4.4]nonan-7-yl]acetate

methyl 2-[(4R,5S,7R,8R)-8-acetyl-4-methyl-2-oxo-1-oxaspiro[4.4]nonan-7-yl]acetate (PubChem CID 15330805) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl 2-[(4R,5S,7R,8R)-8-acetyl-4-methyl-2-oxo-1-oxaspiro[4.4]nonan-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4R,5S,7R,8R)-8-acetyl-4-methyl-2-oxo-1-oxaspiro[4.4]nonan-7-yl]acetate
PubChem CID15330805
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namemethyl 2-[(4R,5S,7R,8R)-8-acetyl-4-methyl-2-oxo-1-oxaspiro[4.4]nonan-7-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@]2(C[C@H]1C(C)=O)OC(=O)C[C@H]2C
InChIInChI=1S/C14H20O5/c1-8-4-13(17)19-14(8)6-10(5-12(16)18-3)11(7-14)9(2)15/h8,10-11H,4-7H2,1-3H3/t8-,10+,11+,14+/m1/s1
InChIKeyQYNAJBUMCLYXBO-ORMVGFHCSA-N
XLogP1.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(4R,5S,7R,8R)-8-acetyl-4-methyl-2-oxo-1-oxaspiro[4.4]nonan-7-yl]acetate with MolForge

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Related Compounds

methyl 4-[(1S,2S)-2-acetyl-4,4-dimethylcyclopentyl]-3-oxobutanoate
CID 10244039
7-methyl-1,4-dioxaspiro[2.4]heptan-5-one
CID 535523
methyl 2-(2-ethenyl-4-oxocyclopentyl)acetate
CID 14069897
methyl 2-(3,3-dimethylcyclobutyl)acetate
CID 15457661
methyl 2-[(2S,3S)-2-[[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-5-oxooxolan-3-yl]acetate
CID 102056592
methyl 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetate
CID 54441543
methyl 2-[(2S)-5-oxopyrrolidin-2-yl]acetate
CID 10877378
methyl 2-[(2S)-2-methyl-4-oxooxetan-2-yl]acetate
CID 11019132
4,5-dimethyl-5-(2-methylprop-1-enyl)oxolan-2-one
CID 539051
methyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 129184793
cis-methyl (1R,2S)-2-(2-methoxy-2-oxoethyl)cyclopropane-1-carboxylate
CID 91746697
trans-methyl (1S,2S)-2-(2-methoxy-2-oxoethyl)cyclopropane-1-carboxylate
CID 91746696

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R,5S,7R,8R)-8-acetyl-4-methyl-2-oxo-1-oxaspiro[4.4]nonan-7-yl]acetate?
The IUPAC name of methyl 2-[(4R,5S,7R,8R)-8-acetyl-4-methyl-2-oxo-1-oxaspiro[4.4]nonan-7-yl]acetate (CID 15330805) is methyl 2-[(4R,5S,7R,8R)-8-acetyl-4-methyl-2-oxo-1-oxaspiro[4.4]nonan-7-yl]acetate.
What is the SMILES notation for methyl 2-[(4R,5S,7R,8R)-8-acetyl-4-methyl-2-oxo-1-oxaspiro[4.4]nonan-7-yl]acetate?
The canonical SMILES for methyl 2-[(4R,5S,7R,8R)-8-acetyl-4-methyl-2-oxo-1-oxaspiro[4.4]nonan-7-yl]acetate is COC(=O)C[C@H]1C[C@@]2(C[C@H]1C(C)=O)OC(=O)C[C@H]2C.
What is the InChIKey of methyl 2-[(4R,5S,7R,8R)-8-acetyl-4-methyl-2-oxo-1-oxaspiro[4.4]nonan-7-yl]acetate?
The InChIKey is QYNAJBUMCLYXBO-ORMVGFHCSA-N. The full InChI is InChI=1S/C14H20O5/c1-8-4-13(17)19-14(8)6-10(5-12(16)18-3)11(7-14)9(2)15/h8,10-11H,4-7H2,1-3H3/t8-,10+,11+,14+/m1/s1.
What are the key properties of methyl 2-[(4R,5S,7R,8R)-8-acetyl-4-methyl-2-oxo-1-oxaspiro[4.4]nonan-7-yl]acetate?
methyl 2-[(4R,5S,7R,8R)-8-acetyl-4-methyl-2-oxo-1-oxaspiro[4.4]nonan-7-yl]acetate has a molecular weight of 268.31 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R,5S,7R,8R)-8-acetyl-4-methyl-2-oxo-1-oxaspiro[4.4]nonan-7-yl]acetate is sourced from PubChem (CID 15330805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).