[(1R,2S,5R)-2-benzoyloxy-5-hydroxy-5-methoxycarbonyl-3-oxocyclohexyl] benzoate

C22H20O8 — CID 11090926

IUPAC[(1R,2S,5R)-2-benzoyloxy-5-hydroxy-5-methoxycarbonyl-3-oxocyclohexyl] benzoate
SMILESCOC(=O)[C@]1(O)CC(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1
InChIInChI=1S/C22H20O8/c1-28-21(26)22(27)12-16(23)18(30-20(25)15-10-6-3-7-11-15)17(13-22)29-19(24)14-8-4-2-5-9-14/h2-11,17-18,27H,12-13H2,1H3/t17-,18-,22+/m1/s1
InChIKeyYECQOKZKYFXIEY-HMFYCAOWSA-N
MW412.39 g/mol
LogP1.70
Rot. Bonds5

About [(1R,2S,5R)-2-benzoyloxy-5-hydroxy-5-methoxycarbonyl-3-oxocyclohexyl] benzoate

[(1R,2S,5R)-2-benzoyloxy-5-hydroxy-5-methoxycarbonyl-3-oxocyclohexyl] benzoate (PubChem CID 11090926) has the molecular formula C22H20O8 and a molecular weight of 412.39 g/mol. Its IUPAC name is [(1R,2S,5R)-2-benzoyloxy-5-hydroxy-5-methoxycarbonyl-3-oxocyclohexyl] benzoate.

Molecular Properties

Compound Name[(1R,2S,5R)-2-benzoyloxy-5-hydroxy-5-methoxycarbonyl-3-oxocyclohexyl] benzoate
PubChem CID11090926
Molecular FormulaC22H20O8
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Name[(1R,2S,5R)-2-benzoyloxy-5-hydroxy-5-methoxycarbonyl-3-oxocyclohexyl] benzoate
SMILESCOC(=O)[C@]1(O)CC(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1
InChIInChI=1S/C22H20O8/c1-28-21(26)22(27)12-16(23)18(30-20(25)15-10-6-3-7-11-15)17(13-22)29-19(24)14-8-4-2-5-9-14/h2-11,17-18,27H,12-13H2,1H3/t17-,18-,22+/m1/s1
InChIKeyYECQOKZKYFXIEY-HMFYCAOWSA-N
XLogP1.70
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 51.70
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

(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
methyl (3aR,5R,7S,7aR)-7-benzoyloxy-5-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 129438681
[(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate
CID 176887724
methyl (1R,2R,4S,5S,6R)-2-benzoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,2R,4S,5S)-6-fluoro-2,4-dihydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 160790523
[(1S,2R,5R)-6-oxo-2-bicyclo[3.2.0]heptanyl] benzoate
CID 129392345
methyl (6R,8aS)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate
CID 6612753
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407
[3-(dimethylamino)-2-methoxycarbonylcyclopentyl] benzoate
CID 135291147
[4-(hydroxymethyl)-2-bicyclo[2.1.1]hexanyl] benzoate
CID 146435073
methyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate
CID 12031311
CID 157228504
CID 157228504

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-2-benzoyloxy-5-hydroxy-5-methoxycarbonyl-3-oxocyclohexyl] benzoate?
The IUPAC name of [(1R,2S,5R)-2-benzoyloxy-5-hydroxy-5-methoxycarbonyl-3-oxocyclohexyl] benzoate (CID 11090926) is [(1R,2S,5R)-2-benzoyloxy-5-hydroxy-5-methoxycarbonyl-3-oxocyclohexyl] benzoate.
What is the SMILES notation for [(1R,2S,5R)-2-benzoyloxy-5-hydroxy-5-methoxycarbonyl-3-oxocyclohexyl] benzoate?
The canonical SMILES for [(1R,2S,5R)-2-benzoyloxy-5-hydroxy-5-methoxycarbonyl-3-oxocyclohexyl] benzoate is COC(=O)[C@]1(O)CC(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1.
What is the InChIKey of [(1R,2S,5R)-2-benzoyloxy-5-hydroxy-5-methoxycarbonyl-3-oxocyclohexyl] benzoate?
The InChIKey is YECQOKZKYFXIEY-HMFYCAOWSA-N. The full InChI is InChI=1S/C22H20O8/c1-28-21(26)22(27)12-16(23)18(30-20(25)15-10-6-3-7-11-15)17(13-22)29-19(24)14-8-4-2-5-9-14/h2-11,17-18,27H,12-13H2,1H3/t17-,18-,22+/m1/s1.
What are the key properties of [(1R,2S,5R)-2-benzoyloxy-5-hydroxy-5-methoxycarbonyl-3-oxocyclohexyl] benzoate?
[(1R,2S,5R)-2-benzoyloxy-5-hydroxy-5-methoxycarbonyl-3-oxocyclohexyl] benzoate has a molecular weight of 412.39 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-2-benzoyloxy-5-hydroxy-5-methoxycarbonyl-3-oxocyclohexyl] benzoate is sourced from PubChem (CID 11090926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).