(1S,2R,3S,4S)-bicyclo[2.2.0]hex-5-ene-2,3-dicarboxylic acid

C8H8O4 — CID 98163276

IUPAC(1S,2R,3S,4S)-bicyclo[2.2.0]hex-5-ene-2,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C=C[C@@H]2[C@@H]1C(=O)O
InChIInChI=1S/C8H8O4/c9-7(10)5-3-1-2-4(3)6(5)8(11)12/h1-6H,(H,9,10)(H,11,12)/t3-,4-,5-,6+/m0/s1
InChIKeyCOOXWMGUZWYMSO-OMMKOOBNSA-N
MW168.15 g/mol
LogP0.20
Rot. Bonds2

About (1S,2R,3S,4S)-bicyclo[2.2.0]hex-5-ene-2,3-dicarboxylic acid

(1S,2R,3S,4S)-bicyclo[2.2.0]hex-5-ene-2,3-dicarboxylic acid (PubChem CID 98163276) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is (1S,2R,3S,4S)-bicyclo[2.2.0]hex-5-ene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-bicyclo[2.2.0]hex-5-ene-2,3-dicarboxylic acid
PubChem CID98163276
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name(1S,2R,3S,4S)-bicyclo[2.2.0]hex-5-ene-2,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C=C[C@@H]2[C@@H]1C(=O)O
InChIInChI=1S/C8H8O4/c9-7(10)5-3-1-2-4(3)6(5)8(11)12/h1-6H,(H,9,10)(H,11,12)/t3-,4-,5-,6+/m0/s1
InChIKeyCOOXWMGUZWYMSO-OMMKOOBNSA-N
XLogP0.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-hydroxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 20677737
8-(8-carboxytricyclo[4.2.2.02,5]deca-3,9-diene-7-carbonyl)oxycarbonyltricyclo[4.2.2.02,5]deca-3,9-diene-7-carboxylic acid
CID 21139698
(1R,4R,6S,9S)-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene-5,12-dicarboxylic acid
CID 98164101
(1S,4R,5S,6R,7R,8R,9R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodec-11-ene-5,6-dicarboxylic acid
CID 98556567
3-(3-carboxy-7-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 118573541
bicyclo[3.2.2]non-8-ene-2,3,6,7-tetracarboxylic acid
CID 90218986
(5S)-bicyclo[3.1.0]hex-2-ene-6-carboxylic acid
CID 138580530
(1S,2R,3S,4R,7R)-3-methoxycarbonyl-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 10659550
3-iodo-6-methylbicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
CID 167151266
(2R,3R)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid
CID 89358150
6-(1-hydroxypropan-2-ylcarbamoyl)bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid
CID 142632198
(1S,2S,3R,4S,5R,6R)-3,6-bis[2-(dimethylamino)ethoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
CID 26987924

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-bicyclo[2.2.0]hex-5-ene-2,3-dicarboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-bicyclo[2.2.0]hex-5-ene-2,3-dicarboxylic acid (CID 98163276) is (1S,2R,3S,4S)-bicyclo[2.2.0]hex-5-ene-2,3-dicarboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-bicyclo[2.2.0]hex-5-ene-2,3-dicarboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-bicyclo[2.2.0]hex-5-ene-2,3-dicarboxylic acid is O=C(O)[C@@H]1[C@H]2C=C[C@@H]2[C@@H]1C(=O)O.
What is the InChIKey of (1S,2R,3S,4S)-bicyclo[2.2.0]hex-5-ene-2,3-dicarboxylic acid?
The InChIKey is COOXWMGUZWYMSO-OMMKOOBNSA-N. The full InChI is InChI=1S/C8H8O4/c9-7(10)5-3-1-2-4(3)6(5)8(11)12/h1-6H,(H,9,10)(H,11,12)/t3-,4-,5-,6+/m0/s1.
What are the key properties of (1S,2R,3S,4S)-bicyclo[2.2.0]hex-5-ene-2,3-dicarboxylic acid?
(1S,2R,3S,4S)-bicyclo[2.2.0]hex-5-ene-2,3-dicarboxylic acid has a molecular weight of 168.15 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-bicyclo[2.2.0]hex-5-ene-2,3-dicarboxylic acid is sourced from PubChem (CID 98163276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).