6-O-tert-butyl 1-O-ethyl 5-oxo-2-phenylsulfanylhex-2-enedioate

C18H22O5S — CID 54366712

IUPAC6-O-tert-butyl 1-O-ethyl 5-oxo-2-phenylsulfanylhex-2-enedioate
SMILESCCOC(=O)C(=CCC(=O)C(=O)OC(C)(C)C)Sc1ccccc1
InChIInChI=1S/C18H22O5S/c1-5-22-17(21)15(24-13-9-7-6-8-10-13)12-11-14(19)16(20)23-18(2,3)4/h6-10,12H,5,11H2,1-4H3
InChIKeyUQHIPBGXXLZAGX-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.53
Rot. Bonds7

About 6-O-tert-butyl 1-O-ethyl 5-oxo-2-phenylsulfanylhex-2-enedioate

6-O-tert-butyl 1-O-ethyl 5-oxo-2-phenylsulfanylhex-2-enedioate (PubChem CID 54366712) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is 6-O-tert-butyl 1-O-ethyl 5-oxo-2-phenylsulfanylhex-2-enedioate.

Molecular Properties

Compound Name6-O-tert-butyl 1-O-ethyl 5-oxo-2-phenylsulfanylhex-2-enedioate
PubChem CID54366712
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Name6-O-tert-butyl 1-O-ethyl 5-oxo-2-phenylsulfanylhex-2-enedioate
SMILESCCOC(=O)C(=CCC(=O)C(=O)OC(C)(C)C)Sc1ccccc1
InChIInChI=1S/C18H22O5S/c1-5-22-17(21)15(24-13-9-7-6-8-10-13)12-11-14(19)16(20)23-18(2,3)4/h6-10,12H,5,11H2,1-4H3
InChIKeyUQHIPBGXXLZAGX-UHFFFAOYSA-N
XLogP3.53
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 1-O-ethyl 5-oxo-2-phenylsulfanylhex-2-enedioate?
The IUPAC name of 6-O-tert-butyl 1-O-ethyl 5-oxo-2-phenylsulfanylhex-2-enedioate (CID 54366712) is 6-O-tert-butyl 1-O-ethyl 5-oxo-2-phenylsulfanylhex-2-enedioate.
What is the SMILES notation for 6-O-tert-butyl 1-O-ethyl 5-oxo-2-phenylsulfanylhex-2-enedioate?
The canonical SMILES for 6-O-tert-butyl 1-O-ethyl 5-oxo-2-phenylsulfanylhex-2-enedioate is CCOC(=O)C(=CCC(=O)C(=O)OC(C)(C)C)Sc1ccccc1.
What is the InChIKey of 6-O-tert-butyl 1-O-ethyl 5-oxo-2-phenylsulfanylhex-2-enedioate?
The InChIKey is UQHIPBGXXLZAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5S/c1-5-22-17(21)15(24-13-9-7-6-8-10-13)12-11-14(19)16(20)23-18(2,3)4/h6-10,12H,5,11H2,1-4H3.
What are the key properties of 6-O-tert-butyl 1-O-ethyl 5-oxo-2-phenylsulfanylhex-2-enedioate?
6-O-tert-butyl 1-O-ethyl 5-oxo-2-phenylsulfanylhex-2-enedioate has a molecular weight of 350.44 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 1-O-ethyl 5-oxo-2-phenylsulfanylhex-2-enedioate is sourced from PubChem (CID 54366712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).