methyl 4-[(1R,6R)-3-hydroxy-3-tricyclo[4.4.1.01,6]undecanyl]benzoate

C19H24O3 — CID 101088381

IUPACmethyl 4-[(1R,6R)-3-hydroxy-3-tricyclo[4.4.1.01,6]undecanyl]benzoate
SMILESCOC(=O)c1ccc(C2(O)CC[C@@]34CCCC[C@]3(C2)C4)cc1
InChIInChI=1S/C19H24O3/c1-22-16(20)14-4-6-15(7-5-14)19(21)11-10-17-8-2-3-9-18(17,12-17)13-19/h4-7,21H,2-3,8-13H2,1H3/t17-,18-,19?/m1/s1
InChIKeyMYLYFNWFXUTBFJ-PWCSWUJKSA-N
MW300.40 g/mol
LogP3.80
Rot. Bonds2

About methyl 4-[(1R,6R)-3-hydroxy-3-tricyclo[4.4.1.01,6]undecanyl]benzoate

methyl 4-[(1R,6R)-3-hydroxy-3-tricyclo[4.4.1.01,6]undecanyl]benzoate (PubChem CID 101088381) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is methyl 4-[(1R,6R)-3-hydroxy-3-tricyclo[4.4.1.01,6]undecanyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R,6R)-3-hydroxy-3-tricyclo[4.4.1.01,6]undecanyl]benzoate
PubChem CID101088381
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Namemethyl 4-[(1R,6R)-3-hydroxy-3-tricyclo[4.4.1.01,6]undecanyl]benzoate
SMILESCOC(=O)c1ccc(C2(O)CC[C@@]34CCCC[C@]3(C2)C4)cc1
InChIInChI=1S/C19H24O3/c1-22-16(20)14-4-6-15(7-5-14)19(21)11-10-17-8-2-3-9-18(17,12-17)13-19/h4-7,21H,2-3,8-13H2,1H3/t17-,18-,19?/m1/s1
InChIKeyMYLYFNWFXUTBFJ-PWCSWUJKSA-N
XLogP3.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[(1R,6R)-3-hydroxy-3-tricyclo[4.4.1.01,6]undecanyl]benzoate with MolForge

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Related Compounds

methyl 4-(1-hydroxycyclopentyl)benzoate
CID 130120514
methyl 4-[1-(hydroxymethyl)cyclobutyl]benzoate
CID 164643853
methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]benzoate
CID 118564830
methyl 4-(1-methylsulfonylcyclopropyl)benzoate
CID 165484033
methyl 3-(1-hydroxycyclopropyl)benzoate
CID 130756683
methyl 4-[1-hydroxy-4,4-bis[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]benzoate
CID 138585000
methyl 4-(2-methyloxiran-2-yl)benzoate
CID 121218659
1-[4-(1-hydroxy-3,3-dimethylcyclohexyl)phenyl]ethanone
CID 22390427
methyl 6-(1-hydroxycyclopropyl)pyridine-3-carboxylate
CID 131192690
methyl 4-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]benzoate
CID 18277869
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 2-(1-hydroxycyclopentyl)-1H-indole-5-carboxylate
CID 86068017

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,6R)-3-hydroxy-3-tricyclo[4.4.1.01,6]undecanyl]benzoate?
The IUPAC name of methyl 4-[(1R,6R)-3-hydroxy-3-tricyclo[4.4.1.01,6]undecanyl]benzoate (CID 101088381) is methyl 4-[(1R,6R)-3-hydroxy-3-tricyclo[4.4.1.01,6]undecanyl]benzoate.
What is the SMILES notation for methyl 4-[(1R,6R)-3-hydroxy-3-tricyclo[4.4.1.01,6]undecanyl]benzoate?
The canonical SMILES for methyl 4-[(1R,6R)-3-hydroxy-3-tricyclo[4.4.1.01,6]undecanyl]benzoate is COC(=O)c1ccc(C2(O)CC[C@@]34CCCC[C@]3(C2)C4)cc1.
What is the InChIKey of methyl 4-[(1R,6R)-3-hydroxy-3-tricyclo[4.4.1.01,6]undecanyl]benzoate?
The InChIKey is MYLYFNWFXUTBFJ-PWCSWUJKSA-N. The full InChI is InChI=1S/C19H24O3/c1-22-16(20)14-4-6-15(7-5-14)19(21)11-10-17-8-2-3-9-18(17,12-17)13-19/h4-7,21H,2-3,8-13H2,1H3/t17-,18-,19?/m1/s1.
What are the key properties of methyl 4-[(1R,6R)-3-hydroxy-3-tricyclo[4.4.1.01,6]undecanyl]benzoate?
methyl 4-[(1R,6R)-3-hydroxy-3-tricyclo[4.4.1.01,6]undecanyl]benzoate has a molecular weight of 300.40 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R,6R)-3-hydroxy-3-tricyclo[4.4.1.01,6]undecanyl]benzoate is sourced from PubChem (CID 101088381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).