ethyl (2R,3R,6R)-2-benzyl-6-cyclohexyl-4-oxooxane-3-carboxylate

C21H28O4 — CID 134931069

IUPACethyl (2R,3R,6R)-2-benzyl-6-cyclohexyl-4-oxooxane-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C[C@H](C2CCCCC2)O[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H28O4/c1-2-24-21(23)20-17(22)14-18(16-11-7-4-8-12-16)25-19(20)13-15-9-5-3-6-10-15/h3,5-6,9-10,16,18-20H,2,4,7-8,11-14H2,1H3/t18-,19-,20+/m1/s1
InChIKeyYRMALBXHEXYTFC-AQNXPRMDSA-N
MW344.45 g/mol
LogP3.72
Rot. Bonds5

About ethyl (2R,3R,6R)-2-benzyl-6-cyclohexyl-4-oxooxane-3-carboxylate

ethyl (2R,3R,6R)-2-benzyl-6-cyclohexyl-4-oxooxane-3-carboxylate (PubChem CID 134931069) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is ethyl (2R,3R,6R)-2-benzyl-6-cyclohexyl-4-oxooxane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,6R)-2-benzyl-6-cyclohexyl-4-oxooxane-3-carboxylate
PubChem CID134931069
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Nameethyl (2R,3R,6R)-2-benzyl-6-cyclohexyl-4-oxooxane-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C[C@H](C2CCCCC2)O[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H28O4/c1-2-24-21(23)20-17(22)14-18(16-11-7-4-8-12-16)25-19(20)13-15-9-5-3-6-10-15/h3,5-6,9-10,16,18-20H,2,4,7-8,11-14H2,1H3/t18-,19-,20+/m1/s1
InChIKeyYRMALBXHEXYTFC-AQNXPRMDSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,6R)-2-benzyl-6-cyclohexyl-4-oxooxane-3-carboxylate?
The IUPAC name of ethyl (2R,3R,6R)-2-benzyl-6-cyclohexyl-4-oxooxane-3-carboxylate (CID 134931069) is ethyl (2R,3R,6R)-2-benzyl-6-cyclohexyl-4-oxooxane-3-carboxylate.
What is the SMILES notation for ethyl (2R,3R,6R)-2-benzyl-6-cyclohexyl-4-oxooxane-3-carboxylate?
The canonical SMILES for ethyl (2R,3R,6R)-2-benzyl-6-cyclohexyl-4-oxooxane-3-carboxylate is CCOC(=O)[C@H]1C(=O)C[C@H](C2CCCCC2)O[C@@H]1Cc1ccccc1.
What is the InChIKey of ethyl (2R,3R,6R)-2-benzyl-6-cyclohexyl-4-oxooxane-3-carboxylate?
The InChIKey is YRMALBXHEXYTFC-AQNXPRMDSA-N. The full InChI is InChI=1S/C21H28O4/c1-2-24-21(23)20-17(22)14-18(16-11-7-4-8-12-16)25-19(20)13-15-9-5-3-6-10-15/h3,5-6,9-10,16,18-20H,2,4,7-8,11-14H2,1H3/t18-,19-,20+/m1/s1.
What are the key properties of ethyl (2R,3R,6R)-2-benzyl-6-cyclohexyl-4-oxooxane-3-carboxylate?
ethyl (2R,3R,6R)-2-benzyl-6-cyclohexyl-4-oxooxane-3-carboxylate has a molecular weight of 344.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,6R)-2-benzyl-6-cyclohexyl-4-oxooxane-3-carboxylate is sourced from PubChem (CID 134931069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).