ethyl (1R,2S,5S)-2-methyl-3-oxo-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate

C14H22O4 — CID 14902510

IUPACethyl (1R,2S,5S)-2-methyl-3-oxo-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCCC[C@@]12CC[C@@H](O1)[C@](C)(C(=O)OCC)C(=O)C2
InChIInChI=1S/C14H22O4/c1-4-7-14-8-6-11(18-14)13(3,10(15)9-14)12(16)17-5-2/h11H,4-9H2,1-3H3/t11-,13-,14+/m1/s1
InChIKeyKVRAGNMPWVERCM-BNOWGMLFSA-N
MW254.33 g/mol
LogP2.25
Rot. Bonds4

About ethyl (1R,2S,5S)-2-methyl-3-oxo-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate

ethyl (1R,2S,5S)-2-methyl-3-oxo-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 14902510) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl (1R,2S,5S)-2-methyl-3-oxo-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,5S)-2-methyl-3-oxo-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID14902510
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nameethyl (1R,2S,5S)-2-methyl-3-oxo-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCCC[C@@]12CC[C@@H](O1)[C@](C)(C(=O)OCC)C(=O)C2
InChIInChI=1S/C14H22O4/c1-4-7-14-8-6-11(18-14)13(3,10(15)9-14)12(16)17-5-2/h11H,4-9H2,1-3H3/t11-,13-,14+/m1/s1
InChIKeyKVRAGNMPWVERCM-BNOWGMLFSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1R,2S,5S)-2-methyl-3-oxo-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,5S)-2-methyl-3-oxo-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of ethyl (1R,2S,5S)-2-methyl-3-oxo-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate (CID 14902510) is ethyl (1R,2S,5S)-2-methyl-3-oxo-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for ethyl (1R,2S,5S)-2-methyl-3-oxo-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for ethyl (1R,2S,5S)-2-methyl-3-oxo-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate is CCC[C@@]12CC[C@@H](O1)[C@](C)(C(=O)OCC)C(=O)C2.
What is the InChIKey of ethyl (1R,2S,5S)-2-methyl-3-oxo-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is KVRAGNMPWVERCM-BNOWGMLFSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-7-14-8-6-11(18-14)13(3,10(15)9-14)12(16)17-5-2/h11H,4-9H2,1-3H3/t11-,13-,14+/m1/s1.
What are the key properties of ethyl (1R,2S,5S)-2-methyl-3-oxo-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate?
ethyl (1R,2S,5S)-2-methyl-3-oxo-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,5S)-2-methyl-3-oxo-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 14902510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).