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

C35H26O9 — CID 101165037

IUPAC[(1R,5S,6R)-1,5,6-tribenzoyloxy-2-oxocyclohex-3-en-1-yl]methyl benzoate
SMILESO=C(OC[C@]1(OC(=O)c2ccccc2)C(=O)C=CC(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C35H26O9/c36-29-22-21-28(42-32(38)25-15-7-2-8-16-25)30(43-33(39)26-17-9-3-10-18-26)35(29,44-34(40)27-19-11-4-12-20-27)23-41-31(37)24-13-5-1-6-14-24/h1-22,28,30H,23H2/t28?,30-,35+/m1/s1
InChIKeyPBMZPHGICLWIOQ-LVTUGFOTSA-N
MW590.58 g/mol
LogP5.03
Rot. Bonds9

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

[(1R,5S,6R)-1,5,6-tribenzoyloxy-2-oxocyclohex-3-en-1-yl]methyl benzoate (PubChem CID 101165037) has the molecular formula C35H26O9 and a molecular weight of 590.58 g/mol. Its IUPAC name is [(1R,5S,6R)-1,5,6-tribenzoyloxy-2-oxocyclohex-3-en-1-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,5S,6R)-1,5,6-tribenzoyloxy-2-oxocyclohex-3-en-1-yl]methyl benzoate
PubChem CID101165037
Molecular FormulaC35H26O9
Molecular Weight590.58 g/mol
Exact Mass590.16
IUPAC Name[(1R,5S,6R)-1,5,6-tribenzoyloxy-2-oxocyclohex-3-en-1-yl]methyl benzoate
SMILESO=C(OC[C@]1(OC(=O)c2ccccc2)C(=O)C=CC(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C35H26O9/c36-29-22-21-28(42-32(38)25-15-7-2-8-16-25)30(43-33(39)26-17-9-3-10-18-26)35(29,44-34(40)27-19-11-4-12-20-27)23-41-31(37)24-13-5-1-6-14-24/h1-22,28,30H,23H2/t28?,30-,35+/m1/s1
InChIKeyPBMZPHGICLWIOQ-LVTUGFOTSA-N
XLogP5.03
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.58
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,5S,6R)-1,5,6-tribenzoyloxy-2-oxocyclohex-3-en-1-yl]methyl benzoate with MolForge

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Related Compounds

[(1S,5R,6S)-6-acetyloxy-5-benzoyloxy-1-hydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate
CID 101110143
[(1R,4S,5R,6R)-4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl]methyl benzoate
CID 101407914
[(1S,2S,3R,6S)-2-acetyloxy-3-benzoyloxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate
CID 11732289
(3-benzoyloxy-2-methoxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl)methyl benzoate
CID 14186968
[(1S,2R,5S,6R)-2,5,6-triacetyloxy-1-hydroxycyclohex-3-en-1-yl]methyl benzoate
CID 163056874
[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate
CID 89495395
[(1R,2S,3S,6S)-3-benzoyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate
CID 51423780
[(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate
CID 14727490
CID 89096982
CID 89096982
[(2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl] benzoate
CID 71048250
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[(2R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate
CID 45038807

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6R)-1,5,6-tribenzoyloxy-2-oxocyclohex-3-en-1-yl]methyl benzoate?
The IUPAC name of [(1R,5S,6R)-1,5,6-tribenzoyloxy-2-oxocyclohex-3-en-1-yl]methyl benzoate (CID 101165037) is [(1R,5S,6R)-1,5,6-tribenzoyloxy-2-oxocyclohex-3-en-1-yl]methyl benzoate.
What is the SMILES notation for [(1R,5S,6R)-1,5,6-tribenzoyloxy-2-oxocyclohex-3-en-1-yl]methyl benzoate?
The canonical SMILES for [(1R,5S,6R)-1,5,6-tribenzoyloxy-2-oxocyclohex-3-en-1-yl]methyl benzoate is O=C(OC[C@]1(OC(=O)c2ccccc2)C(=O)C=CC(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,5S,6R)-1,5,6-tribenzoyloxy-2-oxocyclohex-3-en-1-yl]methyl benzoate?
The InChIKey is PBMZPHGICLWIOQ-LVTUGFOTSA-N. The full InChI is InChI=1S/C35H26O9/c36-29-22-21-28(42-32(38)25-15-7-2-8-16-25)30(43-33(39)26-17-9-3-10-18-26)35(29,44-34(40)27-19-11-4-12-20-27)23-41-31(37)24-13-5-1-6-14-24/h1-22,28,30H,23H2/t28?,30-,35+/m1/s1.
What are the key properties of [(1R,5S,6R)-1,5,6-tribenzoyloxy-2-oxocyclohex-3-en-1-yl]methyl benzoate?
[(1R,5S,6R)-1,5,6-tribenzoyloxy-2-oxocyclohex-3-en-1-yl]methyl benzoate has a molecular weight of 590.58 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6R)-1,5,6-tribenzoyloxy-2-oxocyclohex-3-en-1-yl]methyl benzoate is sourced from PubChem (CID 101165037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).