[(1S,5R,6S)-6-acetyloxy-5-benzoyloxy-1-hydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate

C23H20O8 — CID 101110143

IUPAC[(1S,5R,6S)-6-acetyloxy-5-benzoyloxy-1-hydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)C=CC(=O)[C@]1(O)COC(=O)c1ccccc1
InChIInChI=1S/C23H20O8/c1-15(24)30-20-18(31-22(27)17-10-6-3-7-11-17)12-13-19(25)23(20,28)14-29-21(26)16-8-4-2-5-9-16/h2-13,18,20,28H,14H2,1H3/t18-,20+,23-/m1/s1
InChIKeyWNBGLCKIRRONIV-QMHWCDLVSA-N
MW424.41 g/mol
LogP1.87
Rot. Bonds6

About [(1S,5R,6S)-6-acetyloxy-5-benzoyloxy-1-hydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate

[(1S,5R,6S)-6-acetyloxy-5-benzoyloxy-1-hydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate (PubChem CID 101110143) has the molecular formula C23H20O8 and a molecular weight of 424.41 g/mol. Its IUPAC name is [(1S,5R,6S)-6-acetyloxy-5-benzoyloxy-1-hydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate.

Molecular Properties

Compound Name[(1S,5R,6S)-6-acetyloxy-5-benzoyloxy-1-hydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate
PubChem CID101110143
Molecular FormulaC23H20O8
Molecular Weight424.41 g/mol
Exact Mass424.12
IUPAC Name[(1S,5R,6S)-6-acetyloxy-5-benzoyloxy-1-hydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)C=CC(=O)[C@]1(O)COC(=O)c1ccccc1
InChIInChI=1S/C23H20O8/c1-15(24)30-20-18(31-22(27)17-10-6-3-7-11-17)12-13-19(25)23(20,28)14-29-21(26)16-8-4-2-5-9-16/h2-13,18,20,28H,14H2,1H3/t18-,20+,23-/m1/s1
InChIKeyWNBGLCKIRRONIV-QMHWCDLVSA-N
XLogP1.87
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1R,5S,6R)-1,5,6-tribenzoyloxy-2-oxocyclohex-3-en-1-yl]methyl benzoate
CID 101165037
[(1S,2R,5S,6R)-2,5,6-triacetyloxy-1-hydroxycyclohex-3-en-1-yl]methyl benzoate
CID 163056874
[(1S,2S,3R,6S)-2-acetyloxy-3-benzoyloxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate
CID 11732289
[(1S,2R,6R,7R,8R,9R)-6-(benzoyloxymethyl)-6,9-dihydroxy-5,10-dioxo-9-tricyclo[6.2.2.02,7]dodeca-3,11-dienyl]methyl benzoate
CID 71466389
[(1R,4S,5R,6R)-4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl]methyl benzoate
CID 101407914
(3-benzoyloxy-2-methoxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl)methyl benzoate
CID 14186968
[(1R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5,6-dihydroxycyclohex-2-en-1-yl] benzoate
CID 102450482
[(1S,4S,7S,8S)-7-acetyloxy-8-hydroxy-2,3-dioxabicyclo[2.2.2]oct-5-en-1-yl]methyl benzoate
CID 11823358
[(1R,2R,4R,5S,7S)-5,6-diacetyloxy-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]methyl benzoate
CID 5317437
[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,6,11-triacetyloxy-4-benzoyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl benzoate
CID 163030499
[(2S,3R,4R)-4-acetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate
CID 59509731
[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate
CID 89495395

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6S)-6-acetyloxy-5-benzoyloxy-1-hydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate?
The IUPAC name of [(1S,5R,6S)-6-acetyloxy-5-benzoyloxy-1-hydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate (CID 101110143) is [(1S,5R,6S)-6-acetyloxy-5-benzoyloxy-1-hydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate.
What is the SMILES notation for [(1S,5R,6S)-6-acetyloxy-5-benzoyloxy-1-hydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate?
The canonical SMILES for [(1S,5R,6S)-6-acetyloxy-5-benzoyloxy-1-hydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate is CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)C=CC(=O)[C@]1(O)COC(=O)c1ccccc1.
What is the InChIKey of [(1S,5R,6S)-6-acetyloxy-5-benzoyloxy-1-hydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate?
The InChIKey is WNBGLCKIRRONIV-QMHWCDLVSA-N. The full InChI is InChI=1S/C23H20O8/c1-15(24)30-20-18(31-22(27)17-10-6-3-7-11-17)12-13-19(25)23(20,28)14-29-21(26)16-8-4-2-5-9-16/h2-13,18,20,28H,14H2,1H3/t18-,20+,23-/m1/s1.
What are the key properties of [(1S,5R,6S)-6-acetyloxy-5-benzoyloxy-1-hydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate?
[(1S,5R,6S)-6-acetyloxy-5-benzoyloxy-1-hydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate has a molecular weight of 424.41 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6S)-6-acetyloxy-5-benzoyloxy-1-hydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate is sourced from PubChem (CID 101110143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).