ethyl 2-[(1S,5R,7S)-7-(hydroxymethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-yl]acetate

C10H16O6 — CID 23240878

IUPACethyl 2-[(1S,5R,7S)-7-(hydroxymethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-yl]acetate
SMILESCCOC(=O)CC1OC[C@@H]2O[C@H]1O[C@H]2CO
InChIInChI=1S/C10H16O6/c1-2-13-9(12)3-6-10-15-7(4-11)8(16-10)5-14-6/h6-8,10-11H,2-5H2,1H3/t6?,7-,8-,10+/m0/s1
InChIKeyZSFLHAKBGSDZHD-YUIXYCCVSA-N
MW232.23 g/mol
LogP-0.56
Rot. Bonds4

About ethyl 2-[(1S,5R,7S)-7-(hydroxymethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-yl]acetate

ethyl 2-[(1S,5R,7S)-7-(hydroxymethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-yl]acetate (PubChem CID 23240878) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is ethyl 2-[(1S,5R,7S)-7-(hydroxymethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,5R,7S)-7-(hydroxymethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-yl]acetate
PubChem CID23240878
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Nameethyl 2-[(1S,5R,7S)-7-(hydroxymethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-yl]acetate
SMILESCCOC(=O)CC1OC[C@@H]2O[C@H]1O[C@H]2CO
InChIInChI=1S/C10H16O6/c1-2-13-9(12)3-6-10-15-7(4-11)8(16-10)5-14-6/h6-8,10-11H,2-5H2,1H3/t6?,7-,8-,10+/m0/s1
InChIKeyZSFLHAKBGSDZHD-YUIXYCCVSA-N
XLogP-0.56
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(1S,5R,7S)-7-(hydroxymethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(1R,4S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetate
CID 102283467
ethyl 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42S,43S,44S,45S,46S,47R,48R,49R)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl]oxy]acetate
CID 15970226
ethyl 2-[6-(2-hydroxyethyl)-3-methyloxan-2-yl]acetate
CID 72956551
ethyl 2-[(1S,10R,12R)-11,15-dioxapentacyclo[6.6.1.02,7.03,12.04,9]pentadecan-10-yl]acetate
CID 135013293
ethyl 2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)acetate
CID 118544513
ethyl 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetate
CID 154650169
ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate
CID 11097129
ethyl 2-[(2R,3R,4aS,6R,8Z,10aS)-6-(dimethylcarbamoyl)-3-hydroxy-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocin-2-yl]acetate
CID 16743244
ethyl 2-[(2R,6R)-2,6-dimethyloxan-4-yl]acetate
CID 58938909
ethyl 2-[(1S,3R,5S,6R,8S,10R,12S,17R)-5-hydroxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]acetate
CID 15416995
ethyl 3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11160616
ethyl 3-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 23248107

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,5R,7S)-7-(hydroxymethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-yl]acetate?
The IUPAC name of ethyl 2-[(1S,5R,7S)-7-(hydroxymethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-yl]acetate (CID 23240878) is ethyl 2-[(1S,5R,7S)-7-(hydroxymethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,5R,7S)-7-(hydroxymethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,5R,7S)-7-(hydroxymethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-yl]acetate is CCOC(=O)CC1OC[C@@H]2O[C@H]1O[C@H]2CO.
What is the InChIKey of ethyl 2-[(1S,5R,7S)-7-(hydroxymethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-yl]acetate?
The InChIKey is ZSFLHAKBGSDZHD-YUIXYCCVSA-N. The full InChI is InChI=1S/C10H16O6/c1-2-13-9(12)3-6-10-15-7(4-11)8(16-10)5-14-6/h6-8,10-11H,2-5H2,1H3/t6?,7-,8-,10+/m0/s1.
What are the key properties of ethyl 2-[(1S,5R,7S)-7-(hydroxymethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-yl]acetate?
ethyl 2-[(1S,5R,7S)-7-(hydroxymethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-yl]acetate has a molecular weight of 232.23 g/mol, XLogP of -0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,5R,7S)-7-(hydroxymethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-yl]acetate is sourced from PubChem (CID 23240878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).