(3S,5R)-5-ethyl-2-oxooxolane-3-carbaldehyde

C7H10O3 — CID 45083464

IUPAC(3S,5R)-5-ethyl-2-oxooxolane-3-carbaldehyde
SMILESCC[C@@H]1C[C@@H](C=O)C(=O)O1
InChIInChI=1S/C7H10O3/c1-2-6-3-5(4-8)7(9)10-6/h4-6H,2-3H2,1H3/t5-,6+/m0/s1
InChIKeyKRDGELSKNAZFSS-NTSWFWBYSA-N
MW142.15 g/mol
LogP0.53
Rot. Bonds2

About (3S,5R)-5-ethyl-2-oxooxolane-3-carbaldehyde

(3S,5R)-5-ethyl-2-oxooxolane-3-carbaldehyde (PubChem CID 45083464) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is (3S,5R)-5-ethyl-2-oxooxolane-3-carbaldehyde.

Molecular Properties

Compound Name(3S,5R)-5-ethyl-2-oxooxolane-3-carbaldehyde
PubChem CID45083464
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name(3S,5R)-5-ethyl-2-oxooxolane-3-carbaldehyde
SMILESCC[C@@H]1C[C@@H](C=O)C(=O)O1
InChIInChI=1S/C7H10O3/c1-2-6-3-5(4-8)7(9)10-6/h4-6H,2-3H2,1H3/t5-,6+/m0/s1
InChIKeyKRDGELSKNAZFSS-NTSWFWBYSA-N
XLogP0.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-ethyl-2-oxooxolane-3-carbaldehyde?
The IUPAC name of (3S,5R)-5-ethyl-2-oxooxolane-3-carbaldehyde (CID 45083464) is (3S,5R)-5-ethyl-2-oxooxolane-3-carbaldehyde.
What is the SMILES notation for (3S,5R)-5-ethyl-2-oxooxolane-3-carbaldehyde?
The canonical SMILES for (3S,5R)-5-ethyl-2-oxooxolane-3-carbaldehyde is CC[C@@H]1C[C@@H](C=O)C(=O)O1.
What is the InChIKey of (3S,5R)-5-ethyl-2-oxooxolane-3-carbaldehyde?
The InChIKey is KRDGELSKNAZFSS-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H10O3/c1-2-6-3-5(4-8)7(9)10-6/h4-6H,2-3H2,1H3/t5-,6+/m0/s1.
What are the key properties of (3S,5R)-5-ethyl-2-oxooxolane-3-carbaldehyde?
(3S,5R)-5-ethyl-2-oxooxolane-3-carbaldehyde has a molecular weight of 142.15 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-ethyl-2-oxooxolane-3-carbaldehyde is sourced from PubChem (CID 45083464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).