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

C21H18O7 — CID 10571940

IUPAC[(1S,5R,6S)-5-benzoyloxy-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate
SMILESO=C(OC[C@@]1(O)C(=O)C=C[C@@H](OC(=O)c2ccccc2)[C@@H]1O)c1ccccc1
InChIInChI=1S/C21H18O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16,18,23,26H,13H2/t16-,18+,21-/m1/s1
InChIKeyUUNZIGRBVXAOSR-PLMTUMEDSA-N
MW382.37 g/mol
LogP1.30
Rot. Bonds5

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

[(1S,5R,6S)-5-benzoyloxy-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate (PubChem CID 10571940) has the molecular formula C21H18O7 and a molecular weight of 382.37 g/mol. Its IUPAC name is [(1S,5R,6S)-5-benzoyloxy-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate.

Molecular Properties

Compound Name[(1S,5R,6S)-5-benzoyloxy-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate
PubChem CID10571940
Molecular FormulaC21H18O7
Molecular Weight382.37 g/mol
Exact Mass382.11
IUPAC Name[(1S,5R,6S)-5-benzoyloxy-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate
SMILESO=C(OC[C@@]1(O)C(=O)C=C[C@@H](OC(=O)c2ccccc2)[C@@H]1O)c1ccccc1
InChIInChI=1S/C21H18O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16,18,23,26H,13H2/t16-,18+,21-/m1/s1
InChIKeyUUNZIGRBVXAOSR-PLMTUMEDSA-N
XLogP1.30
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6S)-5-benzoyloxy-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate?
The IUPAC name of [(1S,5R,6S)-5-benzoyloxy-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate (CID 10571940) is [(1S,5R,6S)-5-benzoyloxy-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate.
What is the SMILES notation for [(1S,5R,6S)-5-benzoyloxy-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate?
The canonical SMILES for [(1S,5R,6S)-5-benzoyloxy-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate is O=C(OC[C@@]1(O)C(=O)C=C[C@@H](OC(=O)c2ccccc2)[C@@H]1O)c1ccccc1.
What is the InChIKey of [(1S,5R,6S)-5-benzoyloxy-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate?
The InChIKey is UUNZIGRBVXAOSR-PLMTUMEDSA-N. The full InChI is InChI=1S/C21H18O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16,18,23,26H,13H2/t16-,18+,21-/m1/s1.
What are the key properties of [(1S,5R,6S)-5-benzoyloxy-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate?
[(1S,5R,6S)-5-benzoyloxy-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate has a molecular weight of 382.37 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6S)-5-benzoyloxy-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate is sourced from PubChem (CID 10571940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).