[(1S,4S,7S,8S)-7-acetyloxy-8-hydroxy-2,3-dioxabicyclo[2.2.2]oct-5-en-1-yl]methyl benzoate

C16H16O7 — CID 11823358

IUPAC[(1S,4S,7S,8S)-7-acetyloxy-8-hydroxy-2,3-dioxabicyclo[2.2.2]oct-5-en-1-yl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@H](O)[C@@H]2C=C[C@@]1(COC(=O)c1ccccc1)OO2
InChIInChI=1S/C16H16O7/c1-10(17)21-14-13(18)12-7-8-16(14,23-22-12)9-20-15(19)11-5-3-2-4-6-11/h2-8,12-14,18H,9H2,1H3/t12-,13+,14-,16-/m0/s1
InChIKeyZTWFDZYHMHKKOX-FQLMCAECSA-N
MW320.30 g/mol
LogP0.77
Rot. Bonds4

About [(1S,4S,7S,8S)-7-acetyloxy-8-hydroxy-2,3-dioxabicyclo[2.2.2]oct-5-en-1-yl]methyl benzoate

[(1S,4S,7S,8S)-7-acetyloxy-8-hydroxy-2,3-dioxabicyclo[2.2.2]oct-5-en-1-yl]methyl benzoate (PubChem CID 11823358) has the molecular formula C16H16O7 and a molecular weight of 320.30 g/mol. Its IUPAC name is [(1S,4S,7S,8S)-7-acetyloxy-8-hydroxy-2,3-dioxabicyclo[2.2.2]oct-5-en-1-yl]methyl benzoate.

Molecular Properties

Compound Name[(1S,4S,7S,8S)-7-acetyloxy-8-hydroxy-2,3-dioxabicyclo[2.2.2]oct-5-en-1-yl]methyl benzoate
PubChem CID11823358
Molecular FormulaC16H16O7
Molecular Weight320.30 g/mol
Exact Mass320.09
IUPAC Name[(1S,4S,7S,8S)-7-acetyloxy-8-hydroxy-2,3-dioxabicyclo[2.2.2]oct-5-en-1-yl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@H](O)[C@@H]2C=C[C@@]1(COC(=O)c1ccccc1)OO2
InChIInChI=1S/C16H16O7/c1-10(17)21-14-13(18)12-7-8-16(14,23-22-12)9-20-15(19)11-5-3-2-4-6-11/h2-8,12-14,18H,9H2,1H3/t12-,13+,14-,16-/m0/s1
InChIKeyZTWFDZYHMHKKOX-FQLMCAECSA-N
XLogP0.77
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S,3R,6S)-2-acetyloxy-3-benzoyloxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate
CID 11732289
[(1S,5R,6S)-6-acetyloxy-5-benzoyloxy-1-hydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate
CID 101110143
[(1S,2R,5S,6R)-2,5,6-triacetyloxy-1-hydroxycyclohex-3-en-1-yl]methyl benzoate
CID 163056874
[(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
[(1S,2R,4aS,9aR)-2-benzoyloxy-1,7-dihydroxy-1,2,9,9a-tetrahydroxanthen-4a-yl]methyl benzoate
CID 162885031
[(1S,2R,4aR,9aR)-2-benzoyloxy-1,7-dihydroxy-1,2,9,9a-tetrahydroxanthen-4a-yl]methyl benzoate
CID 10672110
[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
CID 170219507
[(2S,3R,4R,5S)-5-acetyloxy-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 22215551
(12-acetyloxy-4,5,8-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate
CID 14828967
[2-(hydroxymethyl)-1,3-dioxan-2-yl]methyl benzoate
CID 59792406

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,7S,8S)-7-acetyloxy-8-hydroxy-2,3-dioxabicyclo[2.2.2]oct-5-en-1-yl]methyl benzoate?
The IUPAC name of [(1S,4S,7S,8S)-7-acetyloxy-8-hydroxy-2,3-dioxabicyclo[2.2.2]oct-5-en-1-yl]methyl benzoate (CID 11823358) is [(1S,4S,7S,8S)-7-acetyloxy-8-hydroxy-2,3-dioxabicyclo[2.2.2]oct-5-en-1-yl]methyl benzoate.
What is the SMILES notation for [(1S,4S,7S,8S)-7-acetyloxy-8-hydroxy-2,3-dioxabicyclo[2.2.2]oct-5-en-1-yl]methyl benzoate?
The canonical SMILES for [(1S,4S,7S,8S)-7-acetyloxy-8-hydroxy-2,3-dioxabicyclo[2.2.2]oct-5-en-1-yl]methyl benzoate is CC(=O)O[C@H]1[C@H](O)[C@@H]2C=C[C@@]1(COC(=O)c1ccccc1)OO2.
What is the InChIKey of [(1S,4S,7S,8S)-7-acetyloxy-8-hydroxy-2,3-dioxabicyclo[2.2.2]oct-5-en-1-yl]methyl benzoate?
The InChIKey is ZTWFDZYHMHKKOX-FQLMCAECSA-N. The full InChI is InChI=1S/C16H16O7/c1-10(17)21-14-13(18)12-7-8-16(14,23-22-12)9-20-15(19)11-5-3-2-4-6-11/h2-8,12-14,18H,9H2,1H3/t12-,13+,14-,16-/m0/s1.
What are the key properties of [(1S,4S,7S,8S)-7-acetyloxy-8-hydroxy-2,3-dioxabicyclo[2.2.2]oct-5-en-1-yl]methyl benzoate?
[(1S,4S,7S,8S)-7-acetyloxy-8-hydroxy-2,3-dioxabicyclo[2.2.2]oct-5-en-1-yl]methyl benzoate has a molecular weight of 320.30 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,7S,8S)-7-acetyloxy-8-hydroxy-2,3-dioxabicyclo[2.2.2]oct-5-en-1-yl]methyl benzoate is sourced from PubChem (CID 11823358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).