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

C8H8O3 — CID 99722561

IUPAC(1S,2R,3R,4S,6S)-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-/m0/s1
InChIKeyYUOZAHBGIJALKD-QYESYBIKSA-N
MW152.15 g/mol
LogP0.15
Rot. Bonds1

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

(1S,2R,3R,4S,6S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid (PubChem CID 99722561) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is (1S,2R,3R,4S,6S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4S,6S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid
PubChem CID99722561
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name(1S,2R,3R,4S,6S)-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-/m0/s1
InChIKeyYUOZAHBGIJALKD-QYESYBIKSA-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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Related Compounds

(2S,3S,4S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid
CID 11073601
methyl (2R,3R,4R,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylate
CID 130905595
hexacyclo[6.4.0.02,11.03,7.05,9.010,12]dodecan-4-one
CID 130029183
methyl [(3R,4S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl] carbonate
CID 87957409
(1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
CID 124710529
8-oxotricyclo[3.2.1.02,4]octane-6-carboxylic acid
CID 175836650
[(1R,2R,3R,4R,6R)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]methyl acetate
CID 125032825
[(1S,2S,3S,4S,6R)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]methyl acetate
CID 98114276
(6Z,12S,14R)-pentacyclo[7.5.1.02,12.04,11.010,14]pentadec-6-ene-3,15-dione
CID 135038227
tert-butyl N-[(1S,2R,3S,4S,6S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]carbamate
CID 129412840
(1S,2R,3R,5S,7R)-4-oxoadamantane-2-carboxylic acid
CID 99935696
(1R,2R,3R,5S,7S)-4-oxoadamantane-2-carboxylic acid
CID 11859729

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,6S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid?
The IUPAC name of (1S,2R,3R,4S,6S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid (CID 99722561) is (1S,2R,3R,4S,6S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4S,6S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4S,6S)-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 (1S,2R,3R,4S,6S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid?
The InChIKey is YUOZAHBGIJALKD-QYESYBIKSA-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 (1S,2R,3R,4S,6S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid?
(1S,2R,3R,4S,6S)-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 (1S,2R,3R,4S,6S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid is sourced from PubChem (CID 99722561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).