trans-diethyl (1R,2S)-3,3-diethoxycyclobutane-1,2-dicarboxylate

C14H24O6 — CID 14378472

IUPACtrans-diethyl (1R,2S)-3,3-diethoxycyclobutane-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC(OCC)(OCC)[C@H]1C(=O)OCC
InChIInChI=1S/C14H24O6/c1-5-17-12(15)10-9-14(19-7-3,20-8-4)11(10)13(16)18-6-2/h10-11H,5-9H2,1-4H3/t10-,11-/m1/s1
InChIKeyWGFWKACUXHRZOU-GHMZBOCLSA-N
MW288.34 g/mol
LogP1.52
Rot. Bonds8

About trans-diethyl (1R,2S)-3,3-diethoxycyclobutane-1,2-dicarboxylate

trans-diethyl (1R,2S)-3,3-diethoxycyclobutane-1,2-dicarboxylate (PubChem CID 14378472) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is trans-diethyl (1R,2S)-3,3-diethoxycyclobutane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (1R,2S)-3,3-diethoxycyclobutane-1,2-dicarboxylate
PubChem CID14378472
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Nametrans-diethyl (1R,2S)-3,3-diethoxycyclobutane-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC(OCC)(OCC)[C@H]1C(=O)OCC
InChIInChI=1S/C14H24O6/c1-5-17-12(15)10-9-14(19-7-3,20-8-4)11(10)13(16)18-6-2/h10-11H,5-9H2,1-4H3/t10-,11-/m1/s1
InChIKeyWGFWKACUXHRZOU-GHMZBOCLSA-N
XLogP1.52
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-diethyl (1R,2S)-3,3-diethoxycyclobutane-1,2-dicarboxylate?
The IUPAC name of trans-diethyl (1R,2S)-3,3-diethoxycyclobutane-1,2-dicarboxylate (CID 14378472) is trans-diethyl (1R,2S)-3,3-diethoxycyclobutane-1,2-dicarboxylate.
What is the SMILES notation for trans-diethyl (1R,2S)-3,3-diethoxycyclobutane-1,2-dicarboxylate?
The canonical SMILES for trans-diethyl (1R,2S)-3,3-diethoxycyclobutane-1,2-dicarboxylate is CCOC(=O)[C@@H]1CC(OCC)(OCC)[C@H]1C(=O)OCC.
What is the InChIKey of trans-diethyl (1R,2S)-3,3-diethoxycyclobutane-1,2-dicarboxylate?
The InChIKey is WGFWKACUXHRZOU-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H24O6/c1-5-17-12(15)10-9-14(19-7-3,20-8-4)11(10)13(16)18-6-2/h10-11H,5-9H2,1-4H3/t10-,11-/m1/s1.
What are the key properties of trans-diethyl (1R,2S)-3,3-diethoxycyclobutane-1,2-dicarboxylate?
trans-diethyl (1R,2S)-3,3-diethoxycyclobutane-1,2-dicarboxylate has a molecular weight of 288.34 g/mol, XLogP of 1.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (1R,2S)-3,3-diethoxycyclobutane-1,2-dicarboxylate is sourced from PubChem (CID 14378472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).