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

C8H8O3 — CID 11073601

IUPAC(2S,3S,4S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2C3C[C@@H]1C(=O)C32
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+/m0/s1
InChIKeyYUOZAHBGIJALKD-DLGJCNIVSA-N
MW152.15 g/mol
LogP0.15
Rot. Bonds1

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

(2S,3S,4S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid (PubChem CID 11073601) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is (2S,3S,4S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid
PubChem CID11073601
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name(2S,3S,4S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2C3C[C@@H]1C(=O)C32
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+/m0/s1
InChIKeyYUOZAHBGIJALKD-DLGJCNIVSA-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 (2S,3S,4S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid?
The IUPAC name of (2S,3S,4S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid (CID 11073601) is (2S,3S,4S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid is O=C(O)[C@H]1[C@H]2C3C[C@@H]1C(=O)C32.
What is the InChIKey of (2S,3S,4S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid?
The InChIKey is YUOZAHBGIJALKD-DLGJCNIVSA-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+/m0/s1.
What are the key properties of (2S,3S,4S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid?
(2S,3S,4S)-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 (2S,3S,4S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid is sourced from PubChem (CID 11073601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).