(1S,3S,6R)-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylic acid

C7H8O3 — CID 88984349

IUPAC(1S,3S,6R)-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylic acid
SMILESO=C(O)[C@@H]1C=C[C@H]2O[C@H]2C1
InChIInChI=1S/C7H8O3/c8-7(9)4-1-2-5-6(3-4)10-5/h1-2,4-6H,3H2,(H,8,9)/t4-,5-,6+/m1/s1
InChIKeyXQGIYZSRWIYBRO-PBXRRBTRSA-N
MW140.14 g/mol
LogP0.41
Rot. Bonds1

About (1S,3S,6R)-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylic acid

(1S,3S,6R)-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylic acid (PubChem CID 88984349) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is (1S,3S,6R)-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,6R)-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylic acid
PubChem CID88984349
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name(1S,3S,6R)-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylic acid
SMILESO=C(O)[C@@H]1C=C[C@H]2O[C@H]2C1
InChIInChI=1S/C7H8O3/c8-7(9)4-1-2-5-6(3-4)10-5/h1-2,4-6H,3H2,(H,8,9)/t4-,5-,6+/m1/s1
InChIKeyXQGIYZSRWIYBRO-PBXRRBTRSA-N
XLogP0.41
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylidene-3-oxo-4a,7,8,8a-tetrahydro-4H-1,4-benzoxazine-7-carboxylic acid
CID 75528858
4-morpholin-4-ylcyclopent-2-ene-1-carboxylic acid
CID 79688030
Disodium (endo,endo)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 156594023
4-(azepan-1-yl)cyclopent-2-ene-1-carboxylic acid
CID 79689638
5-ethylcyclohex-2-ene-1,4-dicarboxylic acid
CID 170522087
4-(sulfamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 114958954
4-(cyclopentylamino)cyclopent-2-ene-1-carboxylic acid
CID 82934042
3-(3,5-dimethylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11837919
4-(dipropylamino)cyclopent-2-ene-1-carboxylic acid
CID 79689412
(1R,4R)-4-bromocyclohex-2-ene-1-carboxylic acid
CID 124673169
4-(thiomorpholine-4-carbonylamino)cyclopent-2-ene-1-carboxylic acid
CID 79216909
(1R,2R,3S,4R)-3-(azepane-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124712441

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6R)-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylic acid?
The IUPAC name of (1S,3S,6R)-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylic acid (CID 88984349) is (1S,3S,6R)-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylic acid.
What is the SMILES notation for (1S,3S,6R)-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylic acid?
The canonical SMILES for (1S,3S,6R)-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylic acid is O=C(O)[C@@H]1C=C[C@H]2O[C@H]2C1.
What is the InChIKey of (1S,3S,6R)-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylic acid?
The InChIKey is XQGIYZSRWIYBRO-PBXRRBTRSA-N. The full InChI is InChI=1S/C7H8O3/c8-7(9)4-1-2-5-6(3-4)10-5/h1-2,4-6H,3H2,(H,8,9)/t4-,5-,6+/m1/s1.
What are the key properties of (1S,3S,6R)-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylic acid?
(1S,3S,6R)-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylic acid has a molecular weight of 140.14 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6R)-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylic acid is sourced from PubChem (CID 88984349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).