[(3S,4R,6R,7S)-6,7,8-trihydroxy-5-oxaspiro[3.4]octan-3-yl] benzoate

C14H16O6 — CID 167652207

IUPAC[(3S,4R,6R,7S)-6,7,8-trihydroxy-5-oxaspiro[3.4]octan-3-yl] benzoate
SMILESO=C(O[C@H]1CC[C@]12O[C@@H](O)[C@@H](O)C2O)c1ccccc1
InChIInChI=1S/C14H16O6/c15-10-11(16)14(20-13(10)18)7-6-9(14)19-12(17)8-4-2-1-3-5-8/h1-5,9-11,13,15-16,18H,6-7H2/t9-,10-,11?,13+,14-/m0/s1
InChIKeyGHTGKRBMMRSVEG-GWNSKXJYSA-N
MW280.28 g/mol
LogP-0.19
Rot. Bonds2

About [(3S,4R,6R,7S)-6,7,8-trihydroxy-5-oxaspiro[3.4]octan-3-yl] benzoate

[(3S,4R,6R,7S)-6,7,8-trihydroxy-5-oxaspiro[3.4]octan-3-yl] benzoate (PubChem CID 167652207) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is [(3S,4R,6R,7S)-6,7,8-trihydroxy-5-oxaspiro[3.4]octan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4R,6R,7S)-6,7,8-trihydroxy-5-oxaspiro[3.4]octan-3-yl] benzoate
PubChem CID167652207
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name[(3S,4R,6R,7S)-6,7,8-trihydroxy-5-oxaspiro[3.4]octan-3-yl] benzoate
SMILESO=C(O[C@H]1CC[C@]12O[C@@H](O)[C@@H](O)C2O)c1ccccc1
InChIInChI=1S/C14H16O6/c15-10-11(16)14(20-13(10)18)7-6-9(14)19-12(17)8-4-2-1-3-5-8/h1-5,9-11,13,15-16,18H,6-7H2/t9-,10-,11?,13+,14-/m0/s1
InChIKeyGHTGKRBMMRSVEG-GWNSKXJYSA-N
XLogP-0.19
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(3S,4R,6R,7S)-6,7,8-trihydroxy-5-oxaspiro[3.4]octan-3-yl] 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

[(3R,4R,6R,7S)-6,7,8-trihydroxy-5-oxaspiro[3.4]octan-3-yl] benzoate
CID 167652206
[(3R,4R,6R,7S)-7,8-diacetyloxy-6-methoxy-5-oxaspiro[3.4]octan-3-yl] benzoate
CID 167652212
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(1'S,4R)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl] benzoate
CID 155407539
[(1'R,4S,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl] benzoate
CID 164935186
[(1'R,3aR,4S)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl] benzoate
CID 164935244
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate
CID 70302229
[(1aR,4aS,5R,8aS)-4a-methyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] benzoate
CID 11403441
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
[(1S,2R,3S,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] benzoate
CID 23254718

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6R,7S)-6,7,8-trihydroxy-5-oxaspiro[3.4]octan-3-yl] benzoate?
The IUPAC name of [(3S,4R,6R,7S)-6,7,8-trihydroxy-5-oxaspiro[3.4]octan-3-yl] benzoate (CID 167652207) is [(3S,4R,6R,7S)-6,7,8-trihydroxy-5-oxaspiro[3.4]octan-3-yl] benzoate.
What is the SMILES notation for [(3S,4R,6R,7S)-6,7,8-trihydroxy-5-oxaspiro[3.4]octan-3-yl] benzoate?
The canonical SMILES for [(3S,4R,6R,7S)-6,7,8-trihydroxy-5-oxaspiro[3.4]octan-3-yl] benzoate is O=C(O[C@H]1CC[C@]12O[C@@H](O)[C@@H](O)C2O)c1ccccc1.
What is the InChIKey of [(3S,4R,6R,7S)-6,7,8-trihydroxy-5-oxaspiro[3.4]octan-3-yl] benzoate?
The InChIKey is GHTGKRBMMRSVEG-GWNSKXJYSA-N. The full InChI is InChI=1S/C14H16O6/c15-10-11(16)14(20-13(10)18)7-6-9(14)19-12(17)8-4-2-1-3-5-8/h1-5,9-11,13,15-16,18H,6-7H2/t9-,10-,11?,13+,14-/m0/s1.
What are the key properties of [(3S,4R,6R,7S)-6,7,8-trihydroxy-5-oxaspiro[3.4]octan-3-yl] benzoate?
[(3S,4R,6R,7S)-6,7,8-trihydroxy-5-oxaspiro[3.4]octan-3-yl] benzoate has a molecular weight of 280.28 g/mol, XLogP of -0.19, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6R,7S)-6,7,8-trihydroxy-5-oxaspiro[3.4]octan-3-yl] benzoate is sourced from PubChem (CID 167652207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).