(1S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbaldehyde

C7H8O2 — CID 131046087

IUPAC(1S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbaldehyde
SMILESO=CC1C[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C7H8O2/c8-4-5-3-6-1-2-7(5)9-6/h1-2,4-7H,3H2/t5?,6-,7+/m1/s1
InChIKeyHNZKTZQAZFYSAX-FWPZAIACSA-N
MW124.14 g/mol
LogP0.53
Rot. Bonds1

About (1S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbaldehyde

(1S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbaldehyde (PubChem CID 131046087) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is (1S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbaldehyde.

Molecular Properties

Compound Name(1S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbaldehyde
PubChem CID131046087
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name(1S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbaldehyde
SMILESO=CC1C[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C7H8O2/c8-4-5-3-6-1-2-7(5)9-6/h1-2,4-7H,3H2/t5?,6-,7+/m1/s1
InChIKeyHNZKTZQAZFYSAX-FWPZAIACSA-N
XLogP0.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Oxabicyclo[3.2.1]oct-3-en-7-one
CID 376759
Methyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12271748
(1S,5S)-6-Oxabicyclo[3.2.1]oct-3-EN-7-one
CID 10953490
[(1S,6R)-6-formylcyclohex-2-en-1-yl] acetate
CID 11194556
(1R,2R,4R)-ethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12194348
5-Acetyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 12271757
(1R,5R)-6-oxabicyclo[3.2.1]oct-3-en-7-one
CID 12358173
1-(7-Oxabicyclo[2.2.1]hept-5-en-2-yl)propan-1-one
CID 14091335
[(1R,6S)-6-formylcyclohex-2-en-1-yl] acetate
CID 96009201
1-(3-Acetyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)ethanone
CID 21344831
Methyl (1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964723
(2R,3aR,6aR)-2-ethenyl-2,3,3a,6a-tetrahydrocyclopenta[b]furan-4-one
CID 11389481

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The IUPAC name of (1S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbaldehyde (CID 131046087) is (1S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbaldehyde.
What is the SMILES notation for (1S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The canonical SMILES for (1S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbaldehyde is O=CC1C[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The InChIKey is HNZKTZQAZFYSAX-FWPZAIACSA-N. The full InChI is InChI=1S/C7H8O2/c8-4-5-3-6-1-2-7(5)9-6/h1-2,4-7H,3H2/t5?,6-,7+/m1/s1.
What are the key properties of (1S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
(1S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbaldehyde has a molecular weight of 124.14 g/mol, XLogP of 0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbaldehyde is sourced from PubChem (CID 131046087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).