diethyl 2-acetyloxy-5-phenylsulfanylhexa-2,4-dienedioate

C18H20O6S — CID 54379659

IUPACdiethyl 2-acetyloxy-5-phenylsulfanylhexa-2,4-dienedioate
SMILESCCOC(=O)C(=CC=C(Sc1ccccc1)C(=O)OCC)OC(C)=O
InChIInChI=1S/C18H20O6S/c1-4-22-17(20)15(24-13(3)19)11-12-16(18(21)23-5-2)25-14-9-7-6-8-10-14/h6-12H,4-5H2,1-3H3
InChIKeyUZAIWBBRMMVIOT-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.24
Rot. Bonds8

About diethyl 2-acetyloxy-5-phenylsulfanylhexa-2,4-dienedioate

diethyl 2-acetyloxy-5-phenylsulfanylhexa-2,4-dienedioate (PubChem CID 54379659) has the molecular formula C18H20O6S and a molecular weight of 364.42 g/mol. Its IUPAC name is diethyl 2-acetyloxy-5-phenylsulfanylhexa-2,4-dienedioate.

Molecular Properties

Compound Namediethyl 2-acetyloxy-5-phenylsulfanylhexa-2,4-dienedioate
PubChem CID54379659
Molecular FormulaC18H20O6S
Molecular Weight364.42 g/mol
Exact Mass364.10
IUPAC Namediethyl 2-acetyloxy-5-phenylsulfanylhexa-2,4-dienedioate
SMILESCCOC(=O)C(=CC=C(Sc1ccccc1)C(=O)OCC)OC(C)=O
InChIInChI=1S/C18H20O6S/c1-4-22-17(20)15(24-13(3)19)11-12-16(18(21)23-5-2)25-14-9-7-6-8-10-14/h6-12H,4-5H2,1-3H3
InChIKeyUZAIWBBRMMVIOT-UHFFFAOYSA-N
XLogP3.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetyloxy-5-phenylsulfanylhexa-2,4-dienedioate?
The IUPAC name of diethyl 2-acetyloxy-5-phenylsulfanylhexa-2,4-dienedioate (CID 54379659) is diethyl 2-acetyloxy-5-phenylsulfanylhexa-2,4-dienedioate.
What is the SMILES notation for diethyl 2-acetyloxy-5-phenylsulfanylhexa-2,4-dienedioate?
The canonical SMILES for diethyl 2-acetyloxy-5-phenylsulfanylhexa-2,4-dienedioate is CCOC(=O)C(=CC=C(Sc1ccccc1)C(=O)OCC)OC(C)=O.
What is the InChIKey of diethyl 2-acetyloxy-5-phenylsulfanylhexa-2,4-dienedioate?
The InChIKey is UZAIWBBRMMVIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O6S/c1-4-22-17(20)15(24-13(3)19)11-12-16(18(21)23-5-2)25-14-9-7-6-8-10-14/h6-12H,4-5H2,1-3H3.
What are the key properties of diethyl 2-acetyloxy-5-phenylsulfanylhexa-2,4-dienedioate?
diethyl 2-acetyloxy-5-phenylsulfanylhexa-2,4-dienedioate has a molecular weight of 364.42 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetyloxy-5-phenylsulfanylhexa-2,4-dienedioate is sourced from PubChem (CID 54379659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).