4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate

C16H17O3- — CID 101136310

IUPAC4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate
SMILESO=C([O-])c1ccc([C@@]2(O)CC34CCC(CC32)C4)cc1
InChIInChI=1S/C16H18O3/c17-14(18)11-1-3-12(4-2-11)16(19)9-15-6-5-10(8-15)7-13(15)16/h1-4,10,13,19H,5-9H2,(H,17,18)/p-1/t10?,13?,15?,16-/m0/s1
InChIKeyUJPJHYLVRGUMBT-KCYSWGGWSA-M
MW257.31 g/mol
LogP1.45
Rot. Bonds2

About 4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate

4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate (PubChem CID 101136310) has the molecular formula C16H17O3- and a molecular weight of 257.31 g/mol. Its IUPAC name is 4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate.

Molecular Properties

Compound Name4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate
PubChem CID101136310
Molecular FormulaC16H17O3-
Molecular Weight257.31 g/mol
Exact Mass257.12
IUPAC Name4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate
SMILESO=C([O-])c1ccc([C@@]2(O)CC34CCC(CC32)C4)cc1
InChIInChI=1S/C16H18O3/c17-14(18)11-1-3-12(4-2-11)16(19)9-15-6-5-10(8-15)7-13(15)16/h1-4,10,13,19H,5-9H2,(H,17,18)/p-1/t10?,13?,15?,16-/m0/s1
InChIKeyUJPJHYLVRGUMBT-KCYSWGGWSA-M
XLogP1.45
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate
CID 101136309
dilithium;terephthalate
CID 14361651
dipotassium;terephthalate
CID 25981
terephthalate;vanadium(4+)
CID 157213578
azanium;sodium;terephthalate
CID 18352242
4-(1-adamantylsulfamoyl)benzoate
CID 7119512
disodium;ethene;terephthalate
CID 175257755
4-[(1S,2R)-1-hydroxy-2-phenylcyclobutyl]benzoic acid
CID 101243575
4-[(1R,2R)-1-hydroxy-2-phenylcyclobutyl]benzoic acid
CID 101370979
4-[2-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenol;terephthalic acid
CID 67828856
3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate
CID 3417416
disodium;4-(4-carboxylatobenzoyl)benzoate
CID 20554629

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate?
The IUPAC name of 4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate (CID 101136310) is 4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate.
What is the SMILES notation for 4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate?
The canonical SMILES for 4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate is O=C([O-])c1ccc([C@@]2(O)CC34CCC(CC32)C4)cc1.
What is the InChIKey of 4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate?
The InChIKey is UJPJHYLVRGUMBT-KCYSWGGWSA-M. The full InChI is InChI=1S/C16H18O3/c17-14(18)11-1-3-12(4-2-11)16(19)9-15-6-5-10(8-15)7-13(15)16/h1-4,10,13,19H,5-9H2,(H,17,18)/p-1/t10?,13?,15?,16-/m0/s1.
What are the key properties of 4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate?
4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate has a molecular weight of 257.31 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate is sourced from PubChem (CID 101136310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).