[(2S,3S,5S)-5,6,7-triacetyloxy-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate

C20H22O9 — CID 174023981

IUPAC[(2S,3S,5S)-5,6,7-triacetyloxy-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate
SMILESCC(=O)OC1C(OC(C)=O)[C@@]2(C[C@H]2COC(=O)c2ccccc2)O[C@H]1OC(C)=O
InChIInChI=1S/C20H22O9/c1-11(21)26-16-17(27-12(2)22)20(29-19(16)28-13(3)23)9-15(20)10-25-18(24)14-7-5-4-6-8-14/h4-8,15-17,19H,9-10H2,1-3H3/t15-,16?,17?,19+,20-/m0/s1
InChIKeyHXBKMABFEULIMX-AAKURSQFSA-N
MW406.39 g/mol
LogP1.38
Rot. Bonds6

About [(2S,3S,5S)-5,6,7-triacetyloxy-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate

[(2S,3S,5S)-5,6,7-triacetyloxy-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate (PubChem CID 174023981) has the molecular formula C20H22O9 and a molecular weight of 406.39 g/mol. Its IUPAC name is [(2S,3S,5S)-5,6,7-triacetyloxy-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,5S)-5,6,7-triacetyloxy-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate
PubChem CID174023981
Molecular FormulaC20H22O9
Molecular Weight406.39 g/mol
Exact Mass406.13
IUPAC Name[(2S,3S,5S)-5,6,7-triacetyloxy-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate
SMILESCC(=O)OC1C(OC(C)=O)[C@@]2(C[C@H]2COC(=O)c2ccccc2)O[C@H]1OC(C)=O
InChIInChI=1S/C20H22O9/c1-11(21)26-16-17(27-12(2)22)20(29-19(16)28-13(3)23)9-15(20)10-25-18(24)14-7-5-4-6-8-14/h4-8,15-17,19H,9-10H2,1-3H3/t15-,16?,17?,19+,20-/m0/s1
InChIKeyHXBKMABFEULIMX-AAKURSQFSA-N
XLogP1.38
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S,3S,5S)-5,6,7-triacetyloxy-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate 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

[(2S,3S,5R)-6,7-diacetyloxy-5-(6-chloropurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate
CID 155737427
[(2S,3S,5R,6S)-6,7-diacetyloxy-5-(6-chloropurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate
CID 167641362
[(3R,4R,6R,7S)-7,8-diacetyloxy-6-methoxy-5-oxaspiro[3.4]octan-3-yl] benzoate
CID 167652212
[(2S,3R,4R,5S)-5-acetyloxy-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 22215551
[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate
CID 89495395
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453
[(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate
CID 10810403
[2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10823698
[(2R,5S)-5-acetyloxy-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 70920419
[(1R,2R,4R,5S,7S)-5,6-diacetyloxy-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]methyl benzoate
CID 5317437

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-5,6,7-triacetyloxy-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S,5S)-5,6,7-triacetyloxy-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate (CID 174023981) is [(2S,3S,5S)-5,6,7-triacetyloxy-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S,5S)-5,6,7-triacetyloxy-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S,5S)-5,6,7-triacetyloxy-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate is CC(=O)OC1C(OC(C)=O)[C@@]2(C[C@H]2COC(=O)c2ccccc2)O[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,5S)-5,6,7-triacetyloxy-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate?
The InChIKey is HXBKMABFEULIMX-AAKURSQFSA-N. The full InChI is InChI=1S/C20H22O9/c1-11(21)26-16-17(27-12(2)22)20(29-19(16)28-13(3)23)9-15(20)10-25-18(24)14-7-5-4-6-8-14/h4-8,15-17,19H,9-10H2,1-3H3/t15-,16?,17?,19+,20-/m0/s1.
What are the key properties of [(2S,3S,5S)-5,6,7-triacetyloxy-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate?
[(2S,3S,5S)-5,6,7-triacetyloxy-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate has a molecular weight of 406.39 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S)-5,6,7-triacetyloxy-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate is sourced from PubChem (CID 174023981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).