1-[(1R,2S,3R,4R,5S,6R)-2,5-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone

C22H22O9 — CID 57014626

IUPAC1-[(1R,2S,3R,4R,5S,6R)-2,5-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone
SMILESCC(=O)[C@@]1(O)[C@H](O)[C@](O)(C(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C22H22O9/c1-12(23)21(30)19(28)20(29,15(24)13-8-4-2-5-9-13)17(26)18(27)22(21,31)16(25)14-10-6-3-7-11-14/h2-11,17-19,26-31H,1H3/t17-,18-,19-,20+,21-,22+/m1/s1
InChIKeyPJWOEAYYLAKKMZ-JOLMYRCBSA-N
MW430.41 g/mol
LogP-1.37
Rot. Bonds5

About 1-[(1R,2S,3R,4R,5S,6R)-2,5-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone

1-[(1R,2S,3R,4R,5S,6R)-2,5-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone (PubChem CID 57014626) has the molecular formula C22H22O9 and a molecular weight of 430.41 g/mol. Its IUPAC name is 1-[(1R,2S,3R,4R,5S,6R)-2,5-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,3R,4R,5S,6R)-2,5-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone
PubChem CID57014626
Molecular FormulaC22H22O9
Molecular Weight430.41 g/mol
Exact Mass430.13
IUPAC Name1-[(1R,2S,3R,4R,5S,6R)-2,5-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone
SMILESCC(=O)[C@@]1(O)[C@H](O)[C@](O)(C(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C22H22O9/c1-12(23)21(30)19(28)20(29,15(24)13-8-4-2-5-9-13)17(26)18(27)22(21,31)16(25)14-10-6-3-7-11-14/h2-11,17-19,26-31H,1H3/t17-,18-,19-,20+,21-,22+/m1/s1
InChIKeyPJWOEAYYLAKKMZ-JOLMYRCBSA-N
XLogP-1.37
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.41
LogP ≤ 5-1.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

[(1S,2R,3S,4S,5S,6R)-3,4-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]-phenylmethanone
CID 91441037
phenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone
CID 22848822
iron;1-phenylethanone
CID 70488357
(2S)-2-[(2S,3R,4R)-5-acetyl-3,4-dibenzoyl-3,4,5-trihydroxyoxolan-2-yl]-2,3-dihydroxy-1-phenylpropan-1-one
CID 54360522
ethane;1-phenylethanone;propan-2-one
CID 91456675
(1-fluorocyclopropyl)-phenylmethanone
CID 18983537
(1-benzoyl-2-methylcyclopropyl)-phenylmethanone
CID 132510708
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
diphenylmethanone;ethane
CID 158014879
ethane;molecular hydrogen;1-phenylethanone
CID 143067772
ethane;1-phenylpropane-1,2-dione
CID 91588764
1,2-diphenylethane-1,2-dione;iron
CID 70488368

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3R,4R,5S,6R)-2,5-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone?
The IUPAC name of 1-[(1R,2S,3R,4R,5S,6R)-2,5-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone (CID 57014626) is 1-[(1R,2S,3R,4R,5S,6R)-2,5-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone.
What is the SMILES notation for 1-[(1R,2S,3R,4R,5S,6R)-2,5-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone?
The canonical SMILES for 1-[(1R,2S,3R,4R,5S,6R)-2,5-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone is CC(=O)[C@@]1(O)[C@H](O)[C@](O)(C(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@]1(O)C(=O)c1ccccc1.
What is the InChIKey of 1-[(1R,2S,3R,4R,5S,6R)-2,5-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone?
The InChIKey is PJWOEAYYLAKKMZ-JOLMYRCBSA-N. The full InChI is InChI=1S/C22H22O9/c1-12(23)21(30)19(28)20(29,15(24)13-8-4-2-5-9-13)17(26)18(27)22(21,31)16(25)14-10-6-3-7-11-14/h2-11,17-19,26-31H,1H3/t17-,18-,19-,20+,21-,22+/m1/s1.
What are the key properties of 1-[(1R,2S,3R,4R,5S,6R)-2,5-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone?
1-[(1R,2S,3R,4R,5S,6R)-2,5-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone has a molecular weight of 430.41 g/mol, XLogP of -1.37, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3R,4R,5S,6R)-2,5-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone is sourced from PubChem (CID 57014626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).