7-methoxycarbonyl-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid

C20H22O4 — CID 142519946

IUPAC7-methoxycarbonyl-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid
SMILESCOC(=O)C12CC3CC4(C(=O)O)CC(c5ccccc5)(C1)C4(C3)C2
InChIInChI=1S/C20H22O4/c1-24-16(23)17-7-13-8-18(15(21)22)12-19(10-17,20(18,9-13)11-17)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,21,22)
InChIKeyCJFKZCQVPAZTBR-UHFFFAOYSA-N
MW326.39 g/mol
LogP3.15
Rot. Bonds3

About 7-methoxycarbonyl-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid

7-methoxycarbonyl-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid (PubChem CID 142519946) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 7-methoxycarbonyl-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid.

Molecular Properties

Compound Name7-methoxycarbonyl-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid
PubChem CID142519946
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name7-methoxycarbonyl-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid
SMILESCOC(=O)C12CC3CC4(C(=O)O)CC(c5ccccc5)(C1)C4(C3)C2
InChIInChI=1S/C20H22O4/c1-24-16(23)17-7-13-8-18(15(21)22)12-19(10-17,20(18,9-13)11-17)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,21,22)
InChIKeyCJFKZCQVPAZTBR-UHFFFAOYSA-N
XLogP3.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methoxycarbonyl-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid?
The IUPAC name of 7-methoxycarbonyl-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid (CID 142519946) is 7-methoxycarbonyl-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid.
What is the SMILES notation for 7-methoxycarbonyl-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid?
The canonical SMILES for 7-methoxycarbonyl-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid is COC(=O)C12CC3CC4(C(=O)O)CC(c5ccccc5)(C1)C4(C3)C2.
What is the InChIKey of 7-methoxycarbonyl-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid?
The InChIKey is CJFKZCQVPAZTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-24-16(23)17-7-13-8-18(15(21)22)12-19(10-17,20(18,9-13)11-17)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,21,22).
What are the key properties of 7-methoxycarbonyl-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid?
7-methoxycarbonyl-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid has a molecular weight of 326.39 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxycarbonyl-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylic acid is sourced from PubChem (CID 142519946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).