[(2E,6E)-9-[2-(benzenesulfonyl)acetyl]-2,6,9,13-tetramethyl-12-methylidenetetradeca-2,6-dienyl] methyl carbonate

C29H42O6S — CID 11168320

IUPAC[(2E,6E)-9-[2-(benzenesulfonyl)acetyl]-2,6,9,13-tetramethyl-12-methylidenetetradeca-2,6-dienyl] methyl carbonate
SMILESC=C(CCC(C)(C/C=C(\C)CC/C=C(\C)COC(=O)OC)C(=O)CS(=O)(=O)c1ccccc1)C(C)C
InChIInChI=1S/C29H42O6S/c1-22(2)25(5)17-19-29(6,27(30)21-36(32,33)26-14-9-8-10-15-26)18-16-23(3)12-11-13-24(4)20-35-28(31)34-7/h8-10,13-16,22H,5,11-12,17-21H2,1-4,6-7H3/b23-16+,24-13+
InChIKeySCZGRCCDTBCSFZ-YQZWSBJXSA-N
MW518.72 g/mol
LogP6.87
Rot. Bonds15

About [(2E,6E)-9-[2-(benzenesulfonyl)acetyl]-2,6,9,13-tetramethyl-12-methylidenetetradeca-2,6-dienyl] methyl carbonate

[(2E,6E)-9-[2-(benzenesulfonyl)acetyl]-2,6,9,13-tetramethyl-12-methylidenetetradeca-2,6-dienyl] methyl carbonate (PubChem CID 11168320) has the molecular formula C29H42O6S and a molecular weight of 518.72 g/mol. Its IUPAC name is [(2E,6E)-9-[2-(benzenesulfonyl)acetyl]-2,6,9,13-tetramethyl-12-methylidenetetradeca-2,6-dienyl] methyl carbonate.

Molecular Properties

Compound Name[(2E,6E)-9-[2-(benzenesulfonyl)acetyl]-2,6,9,13-tetramethyl-12-methylidenetetradeca-2,6-dienyl] methyl carbonate
PubChem CID11168320
Molecular FormulaC29H42O6S
Molecular Weight518.72 g/mol
Exact Mass518.27
IUPAC Name[(2E,6E)-9-[2-(benzenesulfonyl)acetyl]-2,6,9,13-tetramethyl-12-methylidenetetradeca-2,6-dienyl] methyl carbonate
SMILESC=C(CCC(C)(C/C=C(\C)CC/C=C(\C)COC(=O)OC)C(=O)CS(=O)(=O)c1ccccc1)C(C)C
InChIInChI=1S/C29H42O6S/c1-22(2)25(5)17-19-29(6,27(30)21-36(32,33)26-14-9-8-10-15-26)18-16-23(3)12-11-13-24(4)20-35-28(31)34-7/h8-10,13-16,22H,5,11-12,17-21H2,1-4,6-7H3/b23-16+,24-13+
InChIKeySCZGRCCDTBCSFZ-YQZWSBJXSA-N
XLogP6.87
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.72
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]sulfonylbenzene
CID 171422851
[(E)-4-(benzenesulfonyl)-2-methylbut-2-enyl] acetate
CID 13382269
[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienyl] benzoate
CID 11265797
[(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienyl] benzoate
CID 57418029
10-(benzenesulfonyl)-4,8-dimethyldeca-4,8-dien-1-ol
CID 71349271
[(5E,9E)-4-[(3E,7E)-9-bromo-2,3,7-trimethylnona-3,7-dien-2-yl]-6,10,11,11-tetramethyldodeca-5,9-dienyl]sulfonylbenzene
CID 156722658
dimethyl 2-(benzenesulfonylmethyl)but-2-enedioate
CID 4095019
[(2E)-8-acetyloxy-5,5-bis(benzenesulfonyl)-2,8-dimethyldeca-2,9-dienyl] acetate
CID 10554928
[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] benzenesulfonate
CID 89466477
[(2E,6Z,10E,14Z)-16-benzoyloxy-7-(benzoyloxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] benzoate
CID 70558302
2-(benzenesulfonylmethyl)prop-2-enoic acid
CID 14296318
[(E)-5-chloro-6-methoxy-2-methylhex-2-enyl]sulfonylbenzene
CID 13198641

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-9-[2-(benzenesulfonyl)acetyl]-2,6,9,13-tetramethyl-12-methylidenetetradeca-2,6-dienyl] methyl carbonate?
The IUPAC name of [(2E,6E)-9-[2-(benzenesulfonyl)acetyl]-2,6,9,13-tetramethyl-12-methylidenetetradeca-2,6-dienyl] methyl carbonate (CID 11168320) is [(2E,6E)-9-[2-(benzenesulfonyl)acetyl]-2,6,9,13-tetramethyl-12-methylidenetetradeca-2,6-dienyl] methyl carbonate.
What is the SMILES notation for [(2E,6E)-9-[2-(benzenesulfonyl)acetyl]-2,6,9,13-tetramethyl-12-methylidenetetradeca-2,6-dienyl] methyl carbonate?
The canonical SMILES for [(2E,6E)-9-[2-(benzenesulfonyl)acetyl]-2,6,9,13-tetramethyl-12-methylidenetetradeca-2,6-dienyl] methyl carbonate is C=C(CCC(C)(C/C=C(\C)CC/C=C(\C)COC(=O)OC)C(=O)CS(=O)(=O)c1ccccc1)C(C)C.
What is the InChIKey of [(2E,6E)-9-[2-(benzenesulfonyl)acetyl]-2,6,9,13-tetramethyl-12-methylidenetetradeca-2,6-dienyl] methyl carbonate?
The InChIKey is SCZGRCCDTBCSFZ-YQZWSBJXSA-N. The full InChI is InChI=1S/C29H42O6S/c1-22(2)25(5)17-19-29(6,27(30)21-36(32,33)26-14-9-8-10-15-26)18-16-23(3)12-11-13-24(4)20-35-28(31)34-7/h8-10,13-16,22H,5,11-12,17-21H2,1-4,6-7H3/b23-16+,24-13+.
What are the key properties of [(2E,6E)-9-[2-(benzenesulfonyl)acetyl]-2,6,9,13-tetramethyl-12-methylidenetetradeca-2,6-dienyl] methyl carbonate?
[(2E,6E)-9-[2-(benzenesulfonyl)acetyl]-2,6,9,13-tetramethyl-12-methylidenetetradeca-2,6-dienyl] methyl carbonate has a molecular weight of 518.72 g/mol, XLogP of 6.87, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-9-[2-(benzenesulfonyl)acetyl]-2,6,9,13-tetramethyl-12-methylidenetetradeca-2,6-dienyl] methyl carbonate is sourced from PubChem (CID 11168320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).