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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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).