1-O-(2,6-ditert-butyl-4-methylphenyl) 6-O-ethyl (2E,4E)-3-(benzenesulfonyl)hexa-2,4-dienedioate

C29H36O6S — CID 102579346

IUPAC1-O-(2,6-ditert-butyl-4-methylphenyl) 6-O-ethyl (2E,4E)-3-(benzenesulfonyl)hexa-2,4-dienedioate
SMILESCCOC(=O)/C=C/C(=C\C(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H36O6S/c1-9-34-25(30)16-15-22(36(32,33)21-13-11-10-12-14-21)19-26(31)35-27-23(28(3,4)5)17-20(2)18-24(27)29(6,7)8/h10-19H,9H2,1-8H3/b16-15+,22-19+
InChIKeyPMKSGVNUBQJXPL-JWGQYYPISA-N
MW512.67 g/mol
LogP5.97
Rot. Bonds7

About 1-O-(2,6-ditert-butyl-4-methylphenyl) 6-O-ethyl (2E,4E)-3-(benzenesulfonyl)hexa-2,4-dienedioate

1-O-(2,6-ditert-butyl-4-methylphenyl) 6-O-ethyl (2E,4E)-3-(benzenesulfonyl)hexa-2,4-dienedioate (PubChem CID 102579346) has the molecular formula C29H36O6S and a molecular weight of 512.67 g/mol. Its IUPAC name is 1-O-(2,6-ditert-butyl-4-methylphenyl) 6-O-ethyl (2E,4E)-3-(benzenesulfonyl)hexa-2,4-dienedioate.

Molecular Properties

Compound Name1-O-(2,6-ditert-butyl-4-methylphenyl) 6-O-ethyl (2E,4E)-3-(benzenesulfonyl)hexa-2,4-dienedioate
PubChem CID102579346
Molecular FormulaC29H36O6S
Molecular Weight512.67 g/mol
Exact Mass512.22
IUPAC Name1-O-(2,6-ditert-butyl-4-methylphenyl) 6-O-ethyl (2E,4E)-3-(benzenesulfonyl)hexa-2,4-dienedioate
SMILESCCOC(=O)/C=C/C(=C\C(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H36O6S/c1-9-34-25(30)16-15-22(36(32,33)21-13-11-10-12-14-21)19-26(31)35-27-23(28(3,4)5)17-20(2)18-24(27)29(6,7)8/h10-19H,9H2,1-8H3/b16-15+,22-19+
InChIKeyPMKSGVNUBQJXPL-JWGQYYPISA-N
XLogP5.97
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.67
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E,4E)-4-(benzenesulfonyl)-6-oxo-6-phenylhexa-2,4-dienoate
CID 102579345
(2,6-ditert-butyl-4-methylphenyl) propanoate
CID 5105672
(2,6-ditert-butyl-4-methylphenyl) 2-bromo-3-phenylpropanoate
CID 135080081
(2,6-ditert-butyl-4-methylphenyl) (2Z)-2-benzylidenehexanoate
CID 134884735
ethyl (E,4Z)-4-(benzenesulfonylimino)-4-phenylbut-2-enoate
CID 177392982
ethyl (E)-3-(3,5-diphenylphenyl)prop-2-enoate
CID 22557638
ethyl (E)-3-(2,4-diphenylnaphthalen-1-yl)prop-2-enoate
CID 102265861
ethyl (E)-4-ethyl-4-phenylhex-2-enoate
CID 67597719
(2-benzoyloxy-3-tert-butyl-5-methylphenyl) benzoate
CID 59400552
(E)-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)but-2-enoic acid
CID 83959280
(2,6-ditert-butyl-4-methylphenyl) 2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 91127978
ethyl (Z)-3-diphenylphosphanylprop-2-enoate
CID 10826890

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,6-ditert-butyl-4-methylphenyl) 6-O-ethyl (2E,4E)-3-(benzenesulfonyl)hexa-2,4-dienedioate?
The IUPAC name of 1-O-(2,6-ditert-butyl-4-methylphenyl) 6-O-ethyl (2E,4E)-3-(benzenesulfonyl)hexa-2,4-dienedioate (CID 102579346) is 1-O-(2,6-ditert-butyl-4-methylphenyl) 6-O-ethyl (2E,4E)-3-(benzenesulfonyl)hexa-2,4-dienedioate.
What is the SMILES notation for 1-O-(2,6-ditert-butyl-4-methylphenyl) 6-O-ethyl (2E,4E)-3-(benzenesulfonyl)hexa-2,4-dienedioate?
The canonical SMILES for 1-O-(2,6-ditert-butyl-4-methylphenyl) 6-O-ethyl (2E,4E)-3-(benzenesulfonyl)hexa-2,4-dienedioate is CCOC(=O)/C=C/C(=C\C(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-O-(2,6-ditert-butyl-4-methylphenyl) 6-O-ethyl (2E,4E)-3-(benzenesulfonyl)hexa-2,4-dienedioate?
The InChIKey is PMKSGVNUBQJXPL-JWGQYYPISA-N. The full InChI is InChI=1S/C29H36O6S/c1-9-34-25(30)16-15-22(36(32,33)21-13-11-10-12-14-21)19-26(31)35-27-23(28(3,4)5)17-20(2)18-24(27)29(6,7)8/h10-19H,9H2,1-8H3/b16-15+,22-19+.
What are the key properties of 1-O-(2,6-ditert-butyl-4-methylphenyl) 6-O-ethyl (2E,4E)-3-(benzenesulfonyl)hexa-2,4-dienedioate?
1-O-(2,6-ditert-butyl-4-methylphenyl) 6-O-ethyl (2E,4E)-3-(benzenesulfonyl)hexa-2,4-dienedioate has a molecular weight of 512.67 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,6-ditert-butyl-4-methylphenyl) 6-O-ethyl (2E,4E)-3-(benzenesulfonyl)hexa-2,4-dienedioate is sourced from PubChem (CID 102579346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).