ethyl (2S,6R)-2,6-bis(2-cyclohexylethyl)-4-oxooxane-3-carboxylate

C24H40O4 — CID 140575672

IUPACethyl (2S,6R)-2,6-bis(2-cyclohexylethyl)-4-oxooxane-3-carboxylate
SMILESCCOC(=O)C1C(=O)C[C@@H](CCC2CCCCC2)O[C@H]1CCC1CCCCC1
InChIInChI=1S/C24H40O4/c1-2-27-24(26)23-21(25)17-20(15-13-18-9-5-3-6-10-18)28-22(23)16-14-19-11-7-4-8-12-19/h18-20,22-23H,2-17H2,1H3/t20-,22+,23?/m1/s1
InChIKeyMSHXOASGFGBGKU-PTCKQWLISA-N
MW392.58 g/mol
LogP5.61
Rot. Bonds8

About ethyl (2S,6R)-2,6-bis(2-cyclohexylethyl)-4-oxooxane-3-carboxylate

ethyl (2S,6R)-2,6-bis(2-cyclohexylethyl)-4-oxooxane-3-carboxylate (PubChem CID 140575672) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is ethyl (2S,6R)-2,6-bis(2-cyclohexylethyl)-4-oxooxane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,6R)-2,6-bis(2-cyclohexylethyl)-4-oxooxane-3-carboxylate
PubChem CID140575672
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Nameethyl (2S,6R)-2,6-bis(2-cyclohexylethyl)-4-oxooxane-3-carboxylate
SMILESCCOC(=O)C1C(=O)C[C@@H](CCC2CCCCC2)O[C@H]1CCC1CCCCC1
InChIInChI=1S/C24H40O4/c1-2-27-24(26)23-21(25)17-20(15-13-18-9-5-3-6-10-18)28-22(23)16-14-19-11-7-4-8-12-19/h18-20,22-23H,2-17H2,1H3/t20-,22+,23?/m1/s1
InChIKeyMSHXOASGFGBGKU-PTCKQWLISA-N
XLogP5.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2S,6R)-2,6-bis(2-cyclohexylethyl)-4-oxooxane-3-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 (2S,6R)-2,6-bis(2-cyclohexylethyl)-4-oxooxane-3-carboxylate?
The IUPAC name of ethyl (2S,6R)-2,6-bis(2-cyclohexylethyl)-4-oxooxane-3-carboxylate (CID 140575672) is ethyl (2S,6R)-2,6-bis(2-cyclohexylethyl)-4-oxooxane-3-carboxylate.
What is the SMILES notation for ethyl (2S,6R)-2,6-bis(2-cyclohexylethyl)-4-oxooxane-3-carboxylate?
The canonical SMILES for ethyl (2S,6R)-2,6-bis(2-cyclohexylethyl)-4-oxooxane-3-carboxylate is CCOC(=O)C1C(=O)C[C@@H](CCC2CCCCC2)O[C@H]1CCC1CCCCC1.
What is the InChIKey of ethyl (2S,6R)-2,6-bis(2-cyclohexylethyl)-4-oxooxane-3-carboxylate?
The InChIKey is MSHXOASGFGBGKU-PTCKQWLISA-N. The full InChI is InChI=1S/C24H40O4/c1-2-27-24(26)23-21(25)17-20(15-13-18-9-5-3-6-10-18)28-22(23)16-14-19-11-7-4-8-12-19/h18-20,22-23H,2-17H2,1H3/t20-,22+,23?/m1/s1.
What are the key properties of ethyl (2S,6R)-2,6-bis(2-cyclohexylethyl)-4-oxooxane-3-carboxylate?
ethyl (2S,6R)-2,6-bis(2-cyclohexylethyl)-4-oxooxane-3-carboxylate has a molecular weight of 392.58 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,6R)-2,6-bis(2-cyclohexylethyl)-4-oxooxane-3-carboxylate is sourced from PubChem (CID 140575672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).