methyl 2-[(1S,3S,5S)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate

C10H16O5 — CID 101055956

IUPACmethyl 2-[(1S,3S,5S)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate
SMILESCOC(=O)C[C@@]12C[C@@H](OC)C[C@@H](CO1)O2
InChIInChI=1S/C10H16O5/c1-12-7-3-8-6-14-10(4-7,15-8)5-9(11)13-2/h7-8H,3-6H2,1-2H3/t7-,8-,10-/m0/s1
InChIKeyZMGUAPHYWCCBPG-NRPADANISA-N
MW216.23 g/mol
LogP0.47
Rot. Bonds3

About methyl 2-[(1S,3S,5S)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate

methyl 2-[(1S,3S,5S)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate (PubChem CID 101055956) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is methyl 2-[(1S,3S,5S)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3S,5S)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate
PubChem CID101055956
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Namemethyl 2-[(1S,3S,5S)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate
SMILESCOC(=O)C[C@@]12C[C@@H](OC)C[C@@H](CO1)O2
InChIInChI=1S/C10H16O5/c1-12-7-3-8-6-14-10(4-7,15-8)5-9(11)13-2/h7-8H,3-6H2,1-2H3/t7-,8-,10-/m0/s1
InChIKeyZMGUAPHYWCCBPG-NRPADANISA-N
XLogP0.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1S,3S,5S)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate with MolForge

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Related Compounds

methyl 2-[(1R,2R)-2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
CID 158634371
methyl 2-(2,5-dimethyl-1,3-dioxan-2-yl)acetate
CID 143088707
methyl 2-(5-hydroxy-2-methyl-1,3-dioxan-2-yl)acetate
CID 130129881
ethyl 2-[(1S,6S)-7,9-dioxabicyclo[4.2.1]nonan-6-yl]acetate
CID 14445035
methyl 2-[3-methoxy-1-(propylamino)cyclobutyl]acetate
CID 106824514
methyl 1-(2-methoxy-2-oxoethyl)-2-methylcyclopropane-1-carboxylate
CID 102304411
methyl 2-[(2S,3R,5S)-5-formyl-2,3-dimethyloxolan-2-yl]acetate
CID 10536024
methyl 2-[6-(2-methoxy-2-oxoethyl)-3-tetracyclo[4.2.0.02,5.03,8]octanyl]acetate
CID 71193848
2-(2-methoxy-2-oxoethyl)oxirane-2-carboxylic acid
CID 74432253
methyl 2-(2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate
CID 22952272
methyl 2-[1-(oxetan-3-yloxy)cyclobutyl]acetate
CID 103272901
methyl 2-[1-(2-methoxy-2-oxoethyl)-3-methylcyclohexyl]acetate
CID 101326115

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3S,5S)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate?
The IUPAC name of methyl 2-[(1S,3S,5S)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate (CID 101055956) is methyl 2-[(1S,3S,5S)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,3S,5S)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate?
The canonical SMILES for methyl 2-[(1S,3S,5S)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate is COC(=O)C[C@@]12C[C@@H](OC)C[C@@H](CO1)O2.
What is the InChIKey of methyl 2-[(1S,3S,5S)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate?
The InChIKey is ZMGUAPHYWCCBPG-NRPADANISA-N. The full InChI is InChI=1S/C10H16O5/c1-12-7-3-8-6-14-10(4-7,15-8)5-9(11)13-2/h7-8H,3-6H2,1-2H3/t7-,8-,10-/m0/s1.
What are the key properties of methyl 2-[(1S,3S,5S)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate?
methyl 2-[(1S,3S,5S)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate has a molecular weight of 216.23 g/mol, XLogP of 0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3S,5S)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate is sourced from PubChem (CID 101055956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).