[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate

C20H20O8 — CID 10862027

IUPAC[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
SMILESO=C(O[C@@H]1C(O)[C@H](OC(=O)c2ccccc2)[C@@H](O)C(O)[C@H]1O)c1ccccc1
InChIInChI=1S/C20H20O8/c21-13-14(22)17(27-19(25)11-7-3-1-4-8-11)16(24)18(15(13)23)28-20(26)12-9-5-2-6-10-12/h1-10,13-18,21-24H/t13?,14-,15+,16?,17+,18-
InChIKeyFULZFGPWFILVPE-YZYVCRMGSA-N
MW388.37 g/mol
LogP-0.11
Rot. Bonds4

About [(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate

[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate (PubChem CID 10862027) has the molecular formula C20H20O8 and a molecular weight of 388.37 g/mol. Its IUPAC name is [(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate.

Molecular Properties

Compound Name[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
PubChem CID10862027
Molecular FormulaC20H20O8
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Name[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
SMILESO=C(O[C@@H]1C(O)[C@H](OC(=O)c2ccccc2)[C@@H](O)C(O)[C@H]1O)c1ccccc1
InChIInChI=1S/C20H20O8/c21-13-14(22)17(27-19(25)11-7-3-1-4-8-11)16(24)18(15(13)23)28-20(26)12-9-5-2-6-10-12/h1-10,13-18,21-24H/t13?,14-,15+,16?,17+,18-
InChIKeyFULZFGPWFILVPE-YZYVCRMGSA-N
XLogP-0.11
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate with MolForge

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Related Compounds

[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(1R,2S,3R,4R,5R,6R)-3-benzoyloxy-2,5,6-trihydroxy-4-methoxycyclohexyl] benzoate
CID 101098066
[(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate
CID 14704229
[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
CID 10863559
[(1S,2R,3S,4S,5R,6S)-2-benzoyloxy-4,5-dihydroxy-3,6-di(propan-2-yloxy)cyclohexyl] benzoate
CID 100984152
[(2R,3S,4S,5R,6R)-5-benzoyloxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 150845451
[(2R,3S,4R,5R)-2,5-dibenzoyloxy-4-hydroxyoxolan-3-yl] benzoate
CID 102284736
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 175960812
[(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 [(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate?
The IUPAC name of [(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate (CID 10862027) is [(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate.
What is the SMILES notation for [(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate?
The canonical SMILES for [(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate is O=C(O[C@@H]1C(O)[C@H](OC(=O)c2ccccc2)[C@@H](O)C(O)[C@H]1O)c1ccccc1.
What is the InChIKey of [(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate?
The InChIKey is FULZFGPWFILVPE-YZYVCRMGSA-N. The full InChI is InChI=1S/C20H20O8/c21-13-14(22)17(27-19(25)11-7-3-1-4-8-11)16(24)18(15(13)23)28-20(26)12-9-5-2-6-10-12/h1-10,13-18,21-24H/t13?,14-,15+,16?,17+,18-.
What are the key properties of [(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate?
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate has a molecular weight of 388.37 g/mol, XLogP of -0.11, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate is sourced from PubChem (CID 10862027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).