[(2E,6E,10E)-14-hydroxy-2,6,10,14-tetramethyl-16-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10-trienyl] 4-methylbenzenesulfonate

C36H50O6S — CID 58972234

IUPAC[(2E,6E,10E)-14-hydroxy-2,6,10,14-tetramethyl-16-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10-trienyl] 4-methylbenzenesulfonate
SMILESCC1=C(C)C(=O)C(CCC(C)(O)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)COS(=O)(=O)c2ccc(C)cc2)=C(C)C1=O
InChIInChI=1S/C36H50O6S/c1-25(14-10-15-28(4)24-42-43(40,41)32-19-17-27(3)18-20-32)12-9-13-26(2)16-11-22-36(8,39)23-21-33-31(7)34(37)29(5)30(6)35(33)38/h12,15-20,39H,9-11,13-14,21-24H2,1-8H3/b25-12+,26-16+,28-15+
InChIKeyVUUOTFFQRFTWQN-BWUHKIFVSA-N
MW610.86 g/mol
LogP8.22
Rot. Bonds16

About [(2E,6E,10E)-14-hydroxy-2,6,10,14-tetramethyl-16-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10-trienyl] 4-methylbenzenesulfonate

[(2E,6E,10E)-14-hydroxy-2,6,10,14-tetramethyl-16-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10-trienyl] 4-methylbenzenesulfonate (PubChem CID 58972234) has the molecular formula C36H50O6S and a molecular weight of 610.86 g/mol. Its IUPAC name is [(2E,6E,10E)-14-hydroxy-2,6,10,14-tetramethyl-16-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10-trienyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2E,6E,10E)-14-hydroxy-2,6,10,14-tetramethyl-16-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10-trienyl] 4-methylbenzenesulfonate
PubChem CID58972234
Molecular FormulaC36H50O6S
Molecular Weight610.86 g/mol
Exact Mass610.33
IUPAC Name[(2E,6E,10E)-14-hydroxy-2,6,10,14-tetramethyl-16-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10-trienyl] 4-methylbenzenesulfonate
SMILESCC1=C(C)C(=O)C(CCC(C)(O)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)COS(=O)(=O)c2ccc(C)cc2)=C(C)C1=O
InChIInChI=1S/C36H50O6S/c1-25(14-10-15-28(4)24-42-43(40,41)32-19-17-27(3)18-20-32)12-9-13-26(2)16-11-22-36(8,39)23-21-33-31(7)34(37)29(5)30(6)35(33)38/h12,15-20,39H,9-11,13-14,21-24H2,1-8H3/b25-12+,26-16+,28-15+
InChIKeyVUUOTFFQRFTWQN-BWUHKIFVSA-N
XLogP8.22
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.86
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2E,6E,10E)-14-hydroxy-2,6,10,14-tetramethyl-16-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10-trienyl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2E,6E,10E)-14-hydroxy-2,6,10,14-tetramethyl-16-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10-trienyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2E,6E,10E)-14-hydroxy-2,6,10,14-tetramethyl-16-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10-trienyl] 4-methylbenzenesulfonate (CID 58972234) is [(2E,6E,10E)-14-hydroxy-2,6,10,14-tetramethyl-16-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10-trienyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2E,6E,10E)-14-hydroxy-2,6,10,14-tetramethyl-16-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10-trienyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2E,6E,10E)-14-hydroxy-2,6,10,14-tetramethyl-16-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10-trienyl] 4-methylbenzenesulfonate is CC1=C(C)C(=O)C(CCC(C)(O)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)COS(=O)(=O)c2ccc(C)cc2)=C(C)C1=O.
What is the InChIKey of [(2E,6E,10E)-14-hydroxy-2,6,10,14-tetramethyl-16-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10-trienyl] 4-methylbenzenesulfonate?
The InChIKey is VUUOTFFQRFTWQN-BWUHKIFVSA-N. The full InChI is InChI=1S/C36H50O6S/c1-25(14-10-15-28(4)24-42-43(40,41)32-19-17-27(3)18-20-32)12-9-13-26(2)16-11-22-36(8,39)23-21-33-31(7)34(37)29(5)30(6)35(33)38/h12,15-20,39H,9-11,13-14,21-24H2,1-8H3/b25-12+,26-16+,28-15+.
What are the key properties of [(2E,6E,10E)-14-hydroxy-2,6,10,14-tetramethyl-16-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10-trienyl] 4-methylbenzenesulfonate?
[(2E,6E,10E)-14-hydroxy-2,6,10,14-tetramethyl-16-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10-trienyl] 4-methylbenzenesulfonate has a molecular weight of 610.86 g/mol, XLogP of 8.22, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E,10E)-14-hydroxy-2,6,10,14-tetramethyl-16-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10-trienyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 58972234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).