(1R,2R,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid

C8H8O3 — CID 98125972

IUPAC(1R,2R,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2[C@H]3C[C@@H]1C(=O)[C@H]32
InChIInChI=1S/C8H8O3/c9-7-3-1-2-4(5(2)7)6(3)8(10)11/h2-6H,1H2,(H,10,11)/t2-,3+,4-,5-,6-/m1/s1
InChIKeyYUOZAHBGIJALKD-AIECOIEWSA-N
MW152.15 g/mol
LogP0.15
Rot. Bonds1

About (1R,2R,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid

(1R,2R,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid (PubChem CID 98125972) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is (1R,2R,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid
PubChem CID98125972
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name(1R,2R,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2[C@H]3C[C@@H]1C(=O)[C@H]32
InChIInChI=1S/C8H8O3/c9-7-3-1-2-4(5(2)7)6(3)8(10)11/h2-6H,1H2,(H,10,11)/t2-,3+,4-,5-,6-/m1/s1
InChIKeyYUOZAHBGIJALKD-AIECOIEWSA-N
XLogP0.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid?
The IUPAC name of (1R,2R,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid (CID 98125972) is (1R,2R,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid is O=C(O)[C@H]1[C@@H]2[C@H]3C[C@@H]1C(=O)[C@H]32.
What is the InChIKey of (1R,2R,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid?
The InChIKey is YUOZAHBGIJALKD-AIECOIEWSA-N. The full InChI is InChI=1S/C8H8O3/c9-7-3-1-2-4(5(2)7)6(3)8(10)11/h2-6H,1H2,(H,10,11)/t2-,3+,4-,5-,6-/m1/s1.
What are the key properties of (1R,2R,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid?
(1R,2R,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid has a molecular weight of 152.15 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid is sourced from PubChem (CID 98125972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).