benzoic acid;(3-benzoyloxy-4,5-dihydroxycyclohexyl) benzoate

C34H32O10 — CID 145437281

IUPACbenzoic acid;(3-benzoyloxy-4,5-dihydroxycyclohexyl) benzoate
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(OC1CC(O)C(O)C(OC(=O)c2ccccc2)C1)c1ccccc1
InChIInChI=1S/C20H20O6.2C7H6O2/c21-16-11-15(25-19(23)13-7-3-1-4-8-13)12-17(18(16)22)26-20(24)14-9-5-2-6-10-14;2*8-7(9)6-4-2-1-3-5-6/h1-10,15-18,21-22H,11-12H2;2*1-5H,(H,8,9)
InChIKeyFUNPNPPVAVKVOP-UHFFFAOYSA-N
MW600.62 g/mol
LogP4.72
Rot. Bonds6

About benzoic acid;(3-benzoyloxy-4,5-dihydroxycyclohexyl) benzoate

benzoic acid;(3-benzoyloxy-4,5-dihydroxycyclohexyl) benzoate (PubChem CID 145437281) has the molecular formula C34H32O10 and a molecular weight of 600.62 g/mol. Its IUPAC name is benzoic acid;(3-benzoyloxy-4,5-dihydroxycyclohexyl) benzoate.

Molecular Properties

Compound Namebenzoic acid;(3-benzoyloxy-4,5-dihydroxycyclohexyl) benzoate
PubChem CID145437281
Molecular FormulaC34H32O10
Molecular Weight600.62 g/mol
Exact Mass600.20
IUPAC Namebenzoic acid;(3-benzoyloxy-4,5-dihydroxycyclohexyl) benzoate
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(OC1CC(O)C(O)C(OC(=O)c2ccccc2)C1)c1ccccc1
InChIInChI=1S/C20H20O6.2C7H6O2/c21-16-11-15(25-19(23)13-7-3-1-4-8-13)12-17(18(16)22)26-20(24)14-9-5-2-6-10-14;2*8-7(9)6-4-2-1-3-5-6/h1-10,15-18,21-22H,11-12H2;2*1-5H,(H,8,9)
InChIKeyFUNPNPPVAVKVOP-UHFFFAOYSA-N
XLogP4.72
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.62
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

[(3S,5R,6R)-5,6-dibenzoyloxyoxan-3-yl] benzoate
CID 15870520
2-[(1S,2S,4S)-4-benzoyloxy-2-hydroxycyclopentyl]acetic acid
CID 22795466
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
[(1S,3S)-3-hydroxycyclopentyl] benzoate
CID 177453571
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(1R,2S,3S,4S)-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl] benzoate
CID 10804730
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
[(3aR,5R,7R,7aR)-7-benzoyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] benzoate
CID 10872965
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate
CID 11593734
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407

Frequently Asked Questions

What is the IUPAC name of benzoic acid;(3-benzoyloxy-4,5-dihydroxycyclohexyl) benzoate?
The IUPAC name of benzoic acid;(3-benzoyloxy-4,5-dihydroxycyclohexyl) benzoate (CID 145437281) is benzoic acid;(3-benzoyloxy-4,5-dihydroxycyclohexyl) benzoate.
What is the SMILES notation for benzoic acid;(3-benzoyloxy-4,5-dihydroxycyclohexyl) benzoate?
The canonical SMILES for benzoic acid;(3-benzoyloxy-4,5-dihydroxycyclohexyl) benzoate is O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(OC1CC(O)C(O)C(OC(=O)c2ccccc2)C1)c1ccccc1.
What is the InChIKey of benzoic acid;(3-benzoyloxy-4,5-dihydroxycyclohexyl) benzoate?
The InChIKey is FUNPNPPVAVKVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O6.2C7H6O2/c21-16-11-15(25-19(23)13-7-3-1-4-8-13)12-17(18(16)22)26-20(24)14-9-5-2-6-10-14;2*8-7(9)6-4-2-1-3-5-6/h1-10,15-18,21-22H,11-12H2;2*1-5H,(H,8,9).
What are the key properties of benzoic acid;(3-benzoyloxy-4,5-dihydroxycyclohexyl) benzoate?
benzoic acid;(3-benzoyloxy-4,5-dihydroxycyclohexyl) benzoate has a molecular weight of 600.62 g/mol, XLogP of 4.72, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;(3-benzoyloxy-4,5-dihydroxycyclohexyl) benzoate is sourced from PubChem (CID 145437281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).