(1S,3R,4R,5R)-3-(4-bromobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid

C14H15BrO7 — CID 25158038

IUPAC(1S,3R,4R,5R)-3-(4-bromobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
SMILESO=C(O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O)c1ccc(Br)cc1
InChIInChI=1S/C14H15BrO7/c15-8-3-1-7(2-4-8)12(18)22-10-6-14(21,13(19)20)5-9(16)11(10)17/h1-4,9-11,16-17,21H,5-6H2,(H,19,20)/t9-,10-,11-,14+/m1/s1
InChIKeyPSIONYNXTMBVSO-BIAAXOCRSA-N
MW375.17 g/mol
LogP0.31
Rot. Bonds3

About (1S,3R,4R,5R)-3-(4-bromobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid

(1S,3R,4R,5R)-3-(4-bromobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid (PubChem CID 25158038) has the molecular formula C14H15BrO7 and a molecular weight of 375.17 g/mol. Its IUPAC name is (1S,3R,4R,5R)-3-(4-bromobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4R,5R)-3-(4-bromobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
PubChem CID25158038
Molecular FormulaC14H15BrO7
Molecular Weight375.17 g/mol
Exact Mass374.00
IUPAC Name(1S,3R,4R,5R)-3-(4-bromobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
SMILESO=C(O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O)c1ccc(Br)cc1
InChIInChI=1S/C14H15BrO7/c15-8-3-1-7(2-4-8)12(18)22-10-6-14(21,13(19)20)5-9(16)11(10)17/h1-4,9-11,16-17,21H,5-6H2,(H,19,20)/t9-,10-,11-,14+/m1/s1
InChIKeyPSIONYNXTMBVSO-BIAAXOCRSA-N
XLogP0.31
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.17
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S,3R,4R,5R)-3-(4-bromobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid with MolForge

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Related Compounds

(1S,3R,4R,5R)-3-(3,5-dinitrobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 25158041
(1R,3R,4S,5R)-3,4-bis[(3,4-dimethoxybenzoyl)oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
CID 172869867
(3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 71592173
(1R,3R,4S,5R)-1,3-dihydroxy-4,5-bis[(3-hydroxy-4-methoxybenzoyl)oxy]cyclohexane-1-carboxylic acid
CID 172869875
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 90478782
(1S,3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 6453496
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 10687709
[(1R,2S,5R,9S)-9-hydroxy-2-bicyclo[3.3.1]nonanyl] 4-bromobenzoate
CID 10020062
(1S,3R,4S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 5318529
(3R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 90835443
(1S,3R,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 7067333
(1S,3R,4R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 139557019

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R)-3-(4-bromobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid?
The IUPAC name of (1S,3R,4R,5R)-3-(4-bromobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid (CID 25158038) is (1S,3R,4R,5R)-3-(4-bromobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,3R,4R,5R)-3-(4-bromobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,3R,4R,5R)-3-(4-bromobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid is O=C(O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O)c1ccc(Br)cc1.
What is the InChIKey of (1S,3R,4R,5R)-3-(4-bromobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid?
The InChIKey is PSIONYNXTMBVSO-BIAAXOCRSA-N. The full InChI is InChI=1S/C14H15BrO7/c15-8-3-1-7(2-4-8)12(18)22-10-6-14(21,13(19)20)5-9(16)11(10)17/h1-4,9-11,16-17,21H,5-6H2,(H,19,20)/t9-,10-,11-,14+/m1/s1.
What are the key properties of (1S,3R,4R,5R)-3-(4-bromobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid?
(1S,3R,4R,5R)-3-(4-bromobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid has a molecular weight of 375.17 g/mol, XLogP of 0.31, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5R)-3-(4-bromobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 25158038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).