diethyl (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienedioate

C12H18O6 — CID 5468985

IUPACdiethyl (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienedioate
SMILESCCOC(=O)/C=C/[C@H](O)[C@@H](O)/C=C/C(=O)OCC
InChIInChI=1S/C12H18O6/c1-3-17-11(15)7-5-9(13)10(14)6-8-12(16)18-4-2/h5-10,13-14H,3-4H2,1-2H3/b7-5+,8-6+/t9-,10-/m0/s1
InChIKeyRNZPLYWOUIVQAS-HXEMQSDVSA-N
MW258.27 g/mol
LogP-0.05
Rot. Bonds7

About diethyl (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienedioate

diethyl (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienedioate (PubChem CID 5468985) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is diethyl (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienedioate.

Molecular Properties

Compound Namediethyl (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienedioate
PubChem CID5468985
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Namediethyl (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienedioate
SMILESCCOC(=O)/C=C/[C@H](O)[C@@H](O)/C=C/C(=O)OCC
InChIInChI=1S/C12H18O6/c1-3-17-11(15)7-5-9(13)10(14)6-8-12(16)18-4-2/h5-10,13-14H,3-4H2,1-2H3/b7-5+,8-6+/t9-,10-/m0/s1
InChIKeyRNZPLYWOUIVQAS-HXEMQSDVSA-N
XLogP-0.05
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienedioate?
The IUPAC name of diethyl (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienedioate (CID 5468985) is diethyl (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienedioate.
What is the SMILES notation for diethyl (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienedioate?
The canonical SMILES for diethyl (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienedioate is CCOC(=O)/C=C/[C@H](O)[C@@H](O)/C=C/C(=O)OCC.
What is the InChIKey of diethyl (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienedioate?
The InChIKey is RNZPLYWOUIVQAS-HXEMQSDVSA-N. The full InChI is InChI=1S/C12H18O6/c1-3-17-11(15)7-5-9(13)10(14)6-8-12(16)18-4-2/h5-10,13-14H,3-4H2,1-2H3/b7-5+,8-6+/t9-,10-/m0/s1.
What are the key properties of diethyl (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienedioate?
diethyl (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienedioate has a molecular weight of 258.27 g/mol, XLogP of -0.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienedioate is sourced from PubChem (CID 5468985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).