[(1R,2R,4R,5S)-2-acetyloxy-4-methyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]methyl acetate

C13H18O6 — CID 10989322

IUPAC[(1R,2R,4R,5S)-2-acetyloxy-4-methyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]methyl acetate
SMILESCC(=O)OC[C@]1(OC(C)=O)C(=O)[C@H](C)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C13H18O6/c1-7-10-4-5-11(18-10)13(12(7)16,19-9(3)15)6-17-8(2)14/h7,10-11H,4-6H2,1-3H3/t7-,10+,11-,13-/m1/s1
InChIKeyBCAWTFHZQPKPGV-DRBGRCKSSA-N
MW270.28 g/mol
LogP0.62
Rot. Bonds3

About [(1R,2R,4R,5S)-2-acetyloxy-4-methyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]methyl acetate

[(1R,2R,4R,5S)-2-acetyloxy-4-methyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]methyl acetate (PubChem CID 10989322) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is [(1R,2R,4R,5S)-2-acetyloxy-4-methyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,4R,5S)-2-acetyloxy-4-methyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]methyl acetate
PubChem CID10989322
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name[(1R,2R,4R,5S)-2-acetyloxy-4-methyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]methyl acetate
SMILESCC(=O)OC[C@]1(OC(C)=O)C(=O)[C@H](C)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C13H18O6/c1-7-10-4-5-11(18-10)13(12(7)16,19-9(3)15)6-17-8(2)14/h7,10-11H,4-6H2,1-3H3/t7-,10+,11-,13-/m1/s1
InChIKeyBCAWTFHZQPKPGV-DRBGRCKSSA-N
XLogP0.62
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,2R,4R,5S)-2-acetyloxy-4-methyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]methyl acetate with MolForge

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Related Compounds

2-[(1R,4S,5R)-4-(4,8-dimethyl-5-oxononyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid
CID 44379636
5-[(1R,2S,5R)-5-(carboxymethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2-methylpentanoic acid
CID 44378878
methyl (2S,4S,5R)-5-acetyloxy-2-[(1R)-1-methoxyethyl]-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023815
(1S,4S,5S,7S)-7-methyl-1-(3-oxobutyl)-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]octan-3-one
CID 11617236
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
1-O-ethyl 7-O-methyl 5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
CID 73819407
Methyl 5-acetyloxy-2-(1-methoxyethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023814
(1S,5R,6R,7R)-5,7-dimethylspiro[8-oxabicyclo[5.1.0]octane-6,5'-oxolane]-2,2'-dione
CID 13946231
Ethyl 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetate
CID 13021470
Ethyl 7-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-4-methyl-3-oxoheptanoate
CID 23310802
methyl (2R,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate
CID 58153188
methyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate
CID 58153198

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,5S)-2-acetyloxy-4-methyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]methyl acetate?
The IUPAC name of [(1R,2R,4R,5S)-2-acetyloxy-4-methyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]methyl acetate (CID 10989322) is [(1R,2R,4R,5S)-2-acetyloxy-4-methyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]methyl acetate.
What is the SMILES notation for [(1R,2R,4R,5S)-2-acetyloxy-4-methyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]methyl acetate?
The canonical SMILES for [(1R,2R,4R,5S)-2-acetyloxy-4-methyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]methyl acetate is CC(=O)OC[C@]1(OC(C)=O)C(=O)[C@H](C)[C@@H]2CC[C@H]1O2.
What is the InChIKey of [(1R,2R,4R,5S)-2-acetyloxy-4-methyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]methyl acetate?
The InChIKey is BCAWTFHZQPKPGV-DRBGRCKSSA-N. The full InChI is InChI=1S/C13H18O6/c1-7-10-4-5-11(18-10)13(12(7)16,19-9(3)15)6-17-8(2)14/h7,10-11H,4-6H2,1-3H3/t7-,10+,11-,13-/m1/s1.
What are the key properties of [(1R,2R,4R,5S)-2-acetyloxy-4-methyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]methyl acetate?
[(1R,2R,4R,5S)-2-acetyloxy-4-methyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]methyl acetate has a molecular weight of 270.28 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,5S)-2-acetyloxy-4-methyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]methyl acetate is sourced from PubChem (CID 10989322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).