trans-(3R,5R)-3,4,5-tribenzoyl-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid

C28H24O9 — CID 139898239

IUPACtrans-(3R,5R)-3,4,5-tribenzoyl-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1(O)C[C@](O)(C(=O)c2ccccc2)C(O)(C(=O)c2ccccc2)[C@@](O)(C(=O)c2ccccc2)C1
InChIInChI=1S/C28H24O9/c29-21(18-10-4-1-5-11-18)26(35)16-25(34,24(32)33)17-27(36,22(30)19-12-6-2-7-13-19)28(26,37)23(31)20-14-8-3-9-15-20/h1-15,34-37H,16-17H2,(H,32,33)/t25?,26-,27-,28?/m0/s1
InChIKeyIBSWYRKPFDFUGP-WKTGJHSFSA-N
MW504.49 g/mol
LogP1.44
Rot. Bonds7

About trans-(3R,5R)-3,4,5-tribenzoyl-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid

trans-(3R,5R)-3,4,5-tribenzoyl-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid (PubChem CID 139898239) has the molecular formula C28H24O9 and a molecular weight of 504.49 g/mol. Its IUPAC name is trans-(3R,5R)-3,4,5-tribenzoyl-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3R,5R)-3,4,5-tribenzoyl-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
PubChem CID139898239
Molecular FormulaC28H24O9
Molecular Weight504.49 g/mol
Exact Mass504.14
IUPAC Nametrans-(3R,5R)-3,4,5-tribenzoyl-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1(O)C[C@](O)(C(=O)c2ccccc2)C(O)(C(=O)c2ccccc2)[C@@](O)(C(=O)c2ccccc2)C1
InChIInChI=1S/C28H24O9/c29-21(18-10-4-1-5-11-18)26(35)16-25(34,24(32)33)17-27(36,22(30)19-12-6-2-7-13-19)28(26,37)23(31)20-14-8-3-9-15-20/h1-15,34-37H,16-17H2,(H,32,33)/t25?,26-,27-,28?/m0/s1
InChIKeyIBSWYRKPFDFUGP-WKTGJHSFSA-N
XLogP1.44
TPSA169.43 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

phenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone
CID 22848822
hydrazine;(1-hydroxycyclohexyl)-phenylmethanone
CID 161340998
(1-fluorocyclopropyl)-phenylmethanone
CID 18983537
1,2-diphenylethane-1,2-dione;iron
CID 70488368
(1-benzoylcyclooctyl)-phenylmethanone
CID 175521310
[(2R,3R,4S,5S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)oxolan-3-yl]-phenylmethanone
CID 164897096
[1-(aminomethyl)cyclobutyl]-phenylmethanone
CID 116600332
phenyl-(2-phenylaziridin-2-yl)methanone
CID 141297159
(1-benzoyl-2-methylcyclopropyl)-phenylmethanone
CID 132510708
(1-methylcyclopent-3-en-1-yl)-phenylmethanone
CID 11106063
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
(4-benzyl-1,3,5-trihydroxycyclohexyl)-phenylmethanone
CID 70475095

Frequently Asked Questions

What is the IUPAC name of trans-(3R,5R)-3,4,5-tribenzoyl-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid?
The IUPAC name of trans-(3R,5R)-3,4,5-tribenzoyl-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid (CID 139898239) is trans-(3R,5R)-3,4,5-tribenzoyl-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(3R,5R)-3,4,5-tribenzoyl-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(3R,5R)-3,4,5-tribenzoyl-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid is O=C(O)C1(O)C[C@](O)(C(=O)c2ccccc2)C(O)(C(=O)c2ccccc2)[C@@](O)(C(=O)c2ccccc2)C1.
What is the InChIKey of trans-(3R,5R)-3,4,5-tribenzoyl-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid?
The InChIKey is IBSWYRKPFDFUGP-WKTGJHSFSA-N. The full InChI is InChI=1S/C28H24O9/c29-21(18-10-4-1-5-11-18)26(35)16-25(34,24(32)33)17-27(36,22(30)19-12-6-2-7-13-19)28(26,37)23(31)20-14-8-3-9-15-20/h1-15,34-37H,16-17H2,(H,32,33)/t25?,26-,27-,28?/m0/s1.
What are the key properties of trans-(3R,5R)-3,4,5-tribenzoyl-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid?
trans-(3R,5R)-3,4,5-tribenzoyl-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid has a molecular weight of 504.49 g/mol, XLogP of 1.44, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-3,4,5-tribenzoyl-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 139898239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).