(1R,2S,3S,4R,5R)-5-hydroxy-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid

C16H18O4 — CID 642905

IUPAC(1R,2S,3S,4R,5R)-5-hydroxy-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ccc(C(=O)[C@H]2[C@H]3C[C@H](C[C@H]3O)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C16H18O4/c1-8-2-4-9(5-3-8)15(18)14-11-6-10(7-12(11)17)13(14)16(19)20/h2-5,10-14,17H,6-7H2,1H3,(H,19,20)/t10-,11+,12-,13+,14+/m1/s1
InChIKeyQYGZHIRFDRRDHO-BJJPWKGXSA-N
MW274.32 g/mol
LogP1.90
Rot. Bonds3

About (1R,2S,3S,4R,5R)-5-hydroxy-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2S,3S,4R,5R)-5-hydroxy-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 642905) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is (1R,2S,3S,4R,5R)-5-hydroxy-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R,5R)-5-hydroxy-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID642905
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name(1R,2S,3S,4R,5R)-5-hydroxy-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ccc(C(=O)[C@H]2[C@H]3C[C@H](C[C@H]3O)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C16H18O4/c1-8-2-4-9(5-3-8)15(18)14-11-6-10(7-12(11)17)13(14)16(19)20/h2-5,10-14,17H,6-7H2,1H3,(H,19,20)/t10-,11+,12-,13+,14+/m1/s1
InChIKeyQYGZHIRFDRRDHO-BJJPWKGXSA-N
XLogP1.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2S,3S,4R,5R)-5-hydroxy-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

2-(4-methylphenyl)-2-oxoethyl 2-oxohexahydro-2H-3,5-methanocyclopenta[b]furan-7-carboxylate
CID 6497082
3-(4-Methylbenzoyl)-bicyclo[2.2.1]heptane-2-carboxylic acid
CID 15637412
3-(4-Carboxybenzylidene)-6-hydroxycamphor
CID 91106693
3-Toluoylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 129708065
Dimethyl 5-(4-acetylphenyl)bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 135011107
[(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-4-oxo-4-phenylbutanoate
CID 138963439
Bridge 2 allyl
CID 139192138
(7,7-Dimethyl-1-phenacyl-2-bicyclo[2.2.1]heptanyl) acetate
CID 429370
(1R*,2R*,5R*)-5-hydroxy-2-(4-methyl-benzoyl)-cyclohexanecarboxylic acid
CID 15529511
(1R*,2S*,4S*)-4-hydroxy-2-(4-methyl-benzoyl)-cyclohexanecarboxylic acid
CID 15529514
(1R*,2R*,4S*)-4-hydroxy-2-(4-methyl-benzoyl)-cyclohexanecarboxylic acid
CID 15529515
(2-Hydroxy-1-trimethylsilyl-7-bicyclo[2.2.1]heptanyl)-phenylmethanone
CID 73815459

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R,5R)-5-hydroxy-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R,5R)-5-hydroxy-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 642905) is (1R,2S,3S,4R,5R)-5-hydroxy-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R,5R)-5-hydroxy-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R,5R)-5-hydroxy-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid is Cc1ccc(C(=O)[C@H]2[C@H]3C[C@H](C[C@H]3O)[C@@H]2C(=O)O)cc1.
What is the InChIKey of (1R,2S,3S,4R,5R)-5-hydroxy-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is QYGZHIRFDRRDHO-BJJPWKGXSA-N. The full InChI is InChI=1S/C16H18O4/c1-8-2-4-9(5-3-8)15(18)14-11-6-10(7-12(11)17)13(14)16(19)20/h2-5,10-14,17H,6-7H2,1H3,(H,19,20)/t10-,11+,12-,13+,14+/m1/s1.
What are the key properties of (1R,2S,3S,4R,5R)-5-hydroxy-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2S,3S,4R,5R)-5-hydroxy-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R,5R)-5-hydroxy-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 642905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).