methyl 11-(hydroxymethyl)-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylate

C20H24O3 — CID 162754487

IUPACmethyl 11-(hydroxymethyl)-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylate
SMILESCOC(=O)C12CC3CC14CC(CC4(c1ccccc1)C2)C3CO
InChIInChI=1S/C20H24O3/c1-23-17(22)19-8-14-10-20(19)9-13(16(14)11-21)7-18(20,12-19)15-5-3-2-4-6-15/h2-6,13-14,16,21H,7-12H2,1H3
InChIKeyJBHKTECJYFGGSO-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.92
Rot. Bonds3

About methyl 11-(hydroxymethyl)-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylate

methyl 11-(hydroxymethyl)-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylate (PubChem CID 162754487) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl 11-(hydroxymethyl)-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylate.

Molecular Properties

Compound Namemethyl 11-(hydroxymethyl)-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylate
PubChem CID162754487
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Namemethyl 11-(hydroxymethyl)-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylate
SMILESCOC(=O)C12CC3CC14CC(CC4(c1ccccc1)C2)C3CO
InChIInChI=1S/C20H24O3/c1-23-17(22)19-8-14-10-20(19)9-13(16(14)11-21)7-18(20,12-19)15-5-3-2-4-6-15/h2-6,13-14,16,21H,7-12H2,1H3
InChIKeyJBHKTECJYFGGSO-UHFFFAOYSA-N
XLogP2.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 6-phenyltricyclo[4.1.0.01,3]heptane-3-carboxylate
CID 178096692
methyl 2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylate
CID 58725238
methyl 6-(2-hydroxyethyl)-3-phenyladamantane-1-carboxylate
CID 171762434
methyl (1S)-1,2,2-triphenylcyclopropane-1-carboxylate
CID 100975897
methyl 3-(hydroxymethyl)-5-phenyladamantane-1-carboxylate
CID 137424690
trans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate
CID 134966090
methyl (1S)-2-[(dimethylamino)methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride
CID 45261511
methyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate
CID 12031311
17-methoxycarbonylhexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16-carboxylic acid
CID 11152606
[(1S,2R)-2-methyl-2-phenylcyclopropyl]methanol
CID 15781967
methyl 1-carbamoyl-2-(2-hydroxyethyl)-2-phenylcyclopropane-1-carboxylate
CID 59692369
cyclohexanamine;10-(2-methylpropyl)-5-phenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxamide
CID 162525712

Frequently Asked Questions

What is the IUPAC name of methyl 11-(hydroxymethyl)-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylate?
The IUPAC name of methyl 11-(hydroxymethyl)-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylate (CID 162754487) is methyl 11-(hydroxymethyl)-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylate.
What is the SMILES notation for methyl 11-(hydroxymethyl)-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylate?
The canonical SMILES for methyl 11-(hydroxymethyl)-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylate is COC(=O)C12CC3CC14CC(CC4(c1ccccc1)C2)C3CO.
What is the InChIKey of methyl 11-(hydroxymethyl)-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylate?
The InChIKey is JBHKTECJYFGGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-23-17(22)19-8-14-10-20(19)9-13(16(14)11-21)7-18(20,12-19)15-5-3-2-4-6-15/h2-6,13-14,16,21H,7-12H2,1H3.
What are the key properties of methyl 11-(hydroxymethyl)-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylate?
methyl 11-(hydroxymethyl)-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-(hydroxymethyl)-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylate is sourced from PubChem (CID 162754487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).