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

C17H20O3 — CID 101136309

IUPACmethyl 4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate
SMILESCOC(=O)c1ccc([C@@]2(O)CC34CCC(CC32)C4)cc1
InChIInChI=1S/C17H20O3/c1-20-15(18)12-2-4-13(5-3-12)17(19)10-16-7-6-11(9-16)8-14(16)17/h2-5,11,14,19H,6-10H2,1H3/t11?,14?,16?,17-/m0/s1
InChIKeyQKHYMIZWZIBXHL-MJTTZUFASA-N
MW272.34 g/mol
LogP2.87
Rot. Bonds2

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

methyl 4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate (PubChem CID 101136309) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl 4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate
PubChem CID101136309
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Namemethyl 4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate
SMILESCOC(=O)c1ccc([C@@]2(O)CC34CCC(CC32)C4)cc1
InChIInChI=1S/C17H20O3/c1-20-15(18)12-2-4-13(5-3-12)17(19)10-16-7-6-11(9-16)8-14(16)17/h2-5,11,14,19H,6-10H2,1H3/t11?,14?,16?,17-/m0/s1
InChIKeyQKHYMIZWZIBXHL-MJTTZUFASA-N
XLogP2.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate with MolForge

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Related Compounds

4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate
CID 101136310
methyl 4-(1-hydroxycyclopentyl)benzoate
CID 130120514
methyl 4-[(3R,5S)-4-oxo-1-adamantyl]benzoate
CID 10446600
methyl 4-[(1R,2R)-2-(4-pyridin-2-ylphenyl)-2-bicyclo[2.2.1]heptanyl]benzoate
CID 71018815
methyl 4-(1-methylsulfonylcyclopropyl)benzoate
CID 165484033
methyl 4-(4-hydroxybenzoyl)benzoate;tetracyclo[3.3.1.13,7.01,3]decane
CID 67894619
methyl 4-[(1R,6R)-3-hydroxy-3-tricyclo[4.4.1.01,6]undecanyl]benzoate
CID 101088381
methyl 4-[2-(1-adamantylamino)ethyl]benzoate
CID 155665355
methyl 4-(2-methyloxiran-2-yl)benzoate
CID 121218659
methyl 4-[4-(9-methyl-9-bicyclo[3.3.1]nonanyl)phenoxy]benzoate
CID 146325637
methyl 4-[1-(hydroxymethyl)cyclobutyl]benzoate
CID 164643853
methyl 4-(7-oxaspiro[3.5]nonan-3-ylcarbamoyl)benzoate
CID 122276170

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate?
The IUPAC name of methyl 4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate (CID 101136309) is methyl 4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate.
What is the SMILES notation for methyl 4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate?
The canonical SMILES for methyl 4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate is COC(=O)c1ccc([C@@]2(O)CC34CCC(CC32)C4)cc1.
What is the InChIKey of methyl 4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate?
The InChIKey is QKHYMIZWZIBXHL-MJTTZUFASA-N. The full InChI is InChI=1S/C17H20O3/c1-20-15(18)12-2-4-13(5-3-12)17(19)10-16-7-6-11(9-16)8-14(16)17/h2-5,11,14,19H,6-10H2,1H3/t11?,14?,16?,17-/m0/s1.
What are the key properties of methyl 4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate?
methyl 4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate has a molecular weight of 272.34 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate is sourced from PubChem (CID 101136309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).