[(1S,2R,5S,6R)-2,5,6-triacetyloxy-1-hydroxycyclohex-3-en-1-yl]methyl benzoate

C20H22O9 — CID 163056874

IUPAC[(1S,2R,5S,6R)-2,5,6-triacetyloxy-1-hydroxycyclohex-3-en-1-yl]methyl benzoate
SMILESCC(=O)O[C@H]1C=C[C@@H](OC(C)=O)[C@@](O)(COC(=O)c2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C20H22O9/c1-12(21)27-16-9-10-17(28-13(2)22)20(25,18(16)29-14(3)23)11-26-19(24)15-7-5-4-6-8-15/h4-10,16-18,25H,11H2,1-3H3/t16-,17+,18+,20-/m0/s1
InChIKeyBJASBPAUIPMSBA-XFKSJGNHSA-N
MW406.39 g/mol
LogP0.94
Rot. Bonds6

About [(1S,2R,5S,6R)-2,5,6-triacetyloxy-1-hydroxycyclohex-3-en-1-yl]methyl benzoate

[(1S,2R,5S,6R)-2,5,6-triacetyloxy-1-hydroxycyclohex-3-en-1-yl]methyl benzoate (PubChem CID 163056874) has the molecular formula C20H22O9 and a molecular weight of 406.39 g/mol. Its IUPAC name is [(1S,2R,5S,6R)-2,5,6-triacetyloxy-1-hydroxycyclohex-3-en-1-yl]methyl benzoate.

Molecular Properties

Compound Name[(1S,2R,5S,6R)-2,5,6-triacetyloxy-1-hydroxycyclohex-3-en-1-yl]methyl benzoate
PubChem CID163056874
Molecular FormulaC20H22O9
Molecular Weight406.39 g/mol
Exact Mass406.13
IUPAC Name[(1S,2R,5S,6R)-2,5,6-triacetyloxy-1-hydroxycyclohex-3-en-1-yl]methyl benzoate
SMILESCC(=O)O[C@H]1C=C[C@@H](OC(C)=O)[C@@](O)(COC(=O)c2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C20H22O9/c1-12(21)27-16-9-10-17(28-13(2)22)20(25,18(16)29-14(3)23)11-26-19(24)15-7-5-4-6-8-15/h4-10,16-18,25H,11H2,1-3H3/t16-,17+,18+,20-/m0/s1
InChIKeyBJASBPAUIPMSBA-XFKSJGNHSA-N
XLogP0.94
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(1R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5,6-dihydroxycyclohex-2-en-1-yl] benzoate
CID 102450482
[(1S,5R,6S)-6-acetyloxy-5-benzoyloxy-1-hydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate
CID 101110143
[(1S,2S,3R,6S)-2-acetyloxy-3-benzoyloxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate
CID 11732289
[(1R,4S,5S,6S)-4-benzoyloxy-5,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl] benzoate
CID 102450483
(3-benzoyloxy-2-methoxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl)methyl benzoate
CID 14186968
[(1S,4S,7S,8S)-7-acetyloxy-8-hydroxy-2,3-dioxabicyclo[2.2.2]oct-5-en-1-yl]methyl benzoate
CID 11823358
[(1R,4S,5R,6R)-4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl]methyl benzoate
CID 101407914
[(1R,2R,4R,5S,7S)-5,6-diacetyloxy-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]methyl benzoate
CID 5317437
[(2S,3R,4R)-4-acetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate
CID 59509731
[(1R,5S,6R)-1,5,6-tribenzoyloxy-2-oxocyclohex-3-en-1-yl]methyl benzoate
CID 101165037
[(1R,2S,3S,6S)-3-benzoyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate
CID 51423780
[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
CID 170219507

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6R)-2,5,6-triacetyloxy-1-hydroxycyclohex-3-en-1-yl]methyl benzoate?
The IUPAC name of [(1S,2R,5S,6R)-2,5,6-triacetyloxy-1-hydroxycyclohex-3-en-1-yl]methyl benzoate (CID 163056874) is [(1S,2R,5S,6R)-2,5,6-triacetyloxy-1-hydroxycyclohex-3-en-1-yl]methyl benzoate.
What is the SMILES notation for [(1S,2R,5S,6R)-2,5,6-triacetyloxy-1-hydroxycyclohex-3-en-1-yl]methyl benzoate?
The canonical SMILES for [(1S,2R,5S,6R)-2,5,6-triacetyloxy-1-hydroxycyclohex-3-en-1-yl]methyl benzoate is CC(=O)O[C@H]1C=C[C@@H](OC(C)=O)[C@@](O)(COC(=O)c2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,2R,5S,6R)-2,5,6-triacetyloxy-1-hydroxycyclohex-3-en-1-yl]methyl benzoate?
The InChIKey is BJASBPAUIPMSBA-XFKSJGNHSA-N. The full InChI is InChI=1S/C20H22O9/c1-12(21)27-16-9-10-17(28-13(2)22)20(25,18(16)29-14(3)23)11-26-19(24)15-7-5-4-6-8-15/h4-10,16-18,25H,11H2,1-3H3/t16-,17+,18+,20-/m0/s1.
What are the key properties of [(1S,2R,5S,6R)-2,5,6-triacetyloxy-1-hydroxycyclohex-3-en-1-yl]methyl benzoate?
[(1S,2R,5S,6R)-2,5,6-triacetyloxy-1-hydroxycyclohex-3-en-1-yl]methyl benzoate has a molecular weight of 406.39 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6R)-2,5,6-triacetyloxy-1-hydroxycyclohex-3-en-1-yl]methyl benzoate is sourced from PubChem (CID 163056874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).