(1S,2S,3R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

C9H10O5 — CID 100991266

IUPAC(1S,2S,3R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESC[C@@]12C=C[C@H](O1)[C@H](C(=O)O)[C@@H]2C(=O)O
InChIInChI=1S/C9H10O5/c1-9-3-2-4(14-9)5(7(10)11)6(9)8(12)13/h2-6H,1H3,(H,10,11)(H,12,13)/t4-,5-,6+,9-/m0/s1
InChIKeyOCCRIDHYHJPVHL-CRBZEHORSA-N
MW198.17 g/mol
LogP0.12
Rot. Bonds2

About (1S,2S,3R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

(1S,2S,3R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (PubChem CID 100991266) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is (1S,2S,3R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
PubChem CID100991266
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name(1S,2S,3R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESC[C@@]12C=C[C@H](O1)[C@H](C(=O)O)[C@@H]2C(=O)O
InChIInChI=1S/C9H10O5/c1-9-3-2-4(14-9)5(7(10)11)6(9)8(12)13/h2-6H,1H3,(H,10,11)(H,12,13)/t4-,5-,6+,9-/m0/s1
InChIKeyOCCRIDHYHJPVHL-CRBZEHORSA-N
XLogP0.12
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4R)-4-methyl-3-[(4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126385375
(1R,2S,3R,4S)-3-[(3,5-dichlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126374822
(1R,2S,3R,4S)-3-[(2-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126384852
(1R,2S,3R,4S)-3-(furan-2-ylmethylcarbamoyl)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126389795
(1R,2S,3R,4R)-3-[(4-methoxyphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126386586
(1R,2R,3S,4R)-3-[(2-ethylphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126381710
(1R,2R,3S,4S)-3-[(4-cyanophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126381480
(1R,2S,3S,4S)-3-[[(2-hydroxybenzoyl)amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126385626
1-methyl-3-[propoxy(propyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 88846581
3-[(6-methoxypyridazin-3-yl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6411803
(1R,2S,3R,4R)-3-[(6-methoxypyridazin-3-yl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126385015
(1R,2R,3R,4R)-3-[[(4-acetamidobenzoyl)amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126385847

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The IUPAC name of (1S,2S,3R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (CID 100991266) is (1S,2S,3R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.
What is the SMILES notation for (1S,2S,3R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The canonical SMILES for (1S,2S,3R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is C[C@@]12C=C[C@H](O1)[C@H](C(=O)O)[C@@H]2C(=O)O.
What is the InChIKey of (1S,2S,3R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The InChIKey is OCCRIDHYHJPVHL-CRBZEHORSA-N. The full InChI is InChI=1S/C9H10O5/c1-9-3-2-4(14-9)5(7(10)11)6(9)8(12)13/h2-6H,1H3,(H,10,11)(H,12,13)/t4-,5-,6+,9-/m0/s1.
What are the key properties of (1S,2S,3R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
(1S,2S,3R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid has a molecular weight of 198.17 g/mol, XLogP of 0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is sourced from PubChem (CID 100991266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).