2-[[(1R,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoic acid

C18H20O4 — CID 98113367

IUPAC2-[[(1R,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)O[C@@H]1C[C@H]2C[C@@H]1[C@@H]1CCC[C@@H]21
InChIInChI=1S/C18H20O4/c19-17(20)13-4-1-2-5-14(13)18(21)22-16-9-10-8-15(16)12-7-3-6-11(10)12/h1-2,4-5,10-12,15-16H,3,6-9H2,(H,19,20)/t10-,11+,12-,15-,16-/m1/s1
InChIKeyDILXHIQZGJKWQB-UPBMQRFZSA-N
MW300.35 g/mol
LogP3.37
Rot. Bonds3

About 2-[[(1R,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoic acid

2-[[(1R,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoic acid (PubChem CID 98113367) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-[[(1R,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[[(1R,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoic acid
PubChem CID98113367
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name2-[[(1R,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)O[C@@H]1C[C@H]2C[C@@H]1[C@@H]1CCC[C@@H]21
InChIInChI=1S/C18H20O4/c19-17(20)13-4-1-2-5-14(13)18(21)22-16-9-10-8-15(16)12-7-3-6-11(10)12/h1-2,4-5,10-12,15-16H,3,6-9H2,(H,19,20)/t10-,11+,12-,15-,16-/m1/s1
InChIKeyDILXHIQZGJKWQB-UPBMQRFZSA-N
XLogP3.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[(1R,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoic acid?
The IUPAC name of 2-[[(1R,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoic acid (CID 98113367) is 2-[[(1R,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[[(1R,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoic acid?
The canonical SMILES for 2-[[(1R,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoic acid is O=C(O)c1ccccc1C(=O)O[C@@H]1C[C@H]2C[C@@H]1[C@@H]1CCC[C@@H]21.
What is the InChIKey of 2-[[(1R,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoic acid?
The InChIKey is DILXHIQZGJKWQB-UPBMQRFZSA-N. The full InChI is InChI=1S/C18H20O4/c19-17(20)13-4-1-2-5-14(13)18(21)22-16-9-10-8-15(16)12-7-3-6-11(10)12/h1-2,4-5,10-12,15-16H,3,6-9H2,(H,19,20)/t10-,11+,12-,15-,16-/m1/s1.
What are the key properties of 2-[[(1R,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoic acid?
2-[[(1R,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoic acid has a molecular weight of 300.35 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoic acid is sourced from PubChem (CID 98113367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).