1-O-ethyl 7-O-methyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate

C12H16O7 — CID 11097665

IUPAC1-O-ethyl 7-O-methyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
SMILESCCOC(=O)[C@]12O[C@](C)(CCC1=O)O[C@@H]2C(=O)OC
InChIInChI=1S/C12H16O7/c1-4-17-10(15)12-7(13)5-6-11(2,19-12)18-8(12)9(14)16-3/h8H,4-6H2,1-3H3/t8-,11-,12+/m1/s1
InChIKeyOAKDKCUUJBWXKG-FXAINCCUSA-N
MW272.25 g/mol
LogP-0.04
Rot. Bonds3

About 1-O-ethyl 7-O-methyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate

1-O-ethyl 7-O-methyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate (PubChem CID 11097665) has the molecular formula C12H16O7 and a molecular weight of 272.25 g/mol. Its IUPAC name is 1-O-ethyl 7-O-methyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 7-O-methyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
PubChem CID11097665
Molecular FormulaC12H16O7
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Name1-O-ethyl 7-O-methyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
SMILESCCOC(=O)[C@]12O[C@](C)(CCC1=O)O[C@@H]2C(=O)OC
InChIInChI=1S/C12H16O7/c1-4-17-10(15)12-7(13)5-6-11(2,19-12)18-8(12)9(14)16-3/h8H,4-6H2,1-3H3/t8-,11-,12+/m1/s1
InChIKeyOAKDKCUUJBWXKG-FXAINCCUSA-N
XLogP-0.04
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4,5,7,7-Tetramethyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 10241485
Trimethyl 4-hydroxy-1-methyl-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
CID 72815871
1-O-ethyl 7-O-methyl 5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
CID 73819407
8-O-ethyl 9-O-methyl 1,4,4-trimethyl-7-oxo-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecane-8,9-dicarboxylate
CID 85207082
ethyl (3aR,4R,6S,7aR)-6-acetyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 134845414
Trimethyl 4-hydroxy-1-(2-hydroxyethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
CID 155931771
Trimethyl 2-hydroxy-5-(2-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate
CID 155931772
8-O-ethyl 9-O-methyl (1R,2R,8R,9S)-1,4,4-trimethyl-7-oxo-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecane-8,9-dicarboxylate
CID 155932024
Ethyl 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetate
CID 13021470
Ethyl 2-acetyl-5-(5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2-methylpentanoate
CID 13711952
1-(5-Methyl-2-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-7-yl)ethanone
CID 14282957
methyl (6R,7R)-4,6,7-trihydroxy-4,5-dimethyl-1-propyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate
CID 58409708

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 7-O-methyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate?
The IUPAC name of 1-O-ethyl 7-O-methyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate (CID 11097665) is 1-O-ethyl 7-O-methyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 7-O-methyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate?
The canonical SMILES for 1-O-ethyl 7-O-methyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate is CCOC(=O)[C@]12O[C@](C)(CCC1=O)O[C@@H]2C(=O)OC.
What is the InChIKey of 1-O-ethyl 7-O-methyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate?
The InChIKey is OAKDKCUUJBWXKG-FXAINCCUSA-N. The full InChI is InChI=1S/C12H16O7/c1-4-17-10(15)12-7(13)5-6-11(2,19-12)18-8(12)9(14)16-3/h8H,4-6H2,1-3H3/t8-,11-,12+/m1/s1.
What are the key properties of 1-O-ethyl 7-O-methyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate?
1-O-ethyl 7-O-methyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate has a molecular weight of 272.25 g/mol, XLogP of -0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 7-O-methyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate is sourced from PubChem (CID 11097665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).