[(2E)-8-acetyloxy-5,5-bis(benzenesulfonyl)-2,8-dimethyldeca-2,9-dienyl] acetate

C28H34O8S2 — CID 10554928

IUPAC[(2E)-8-acetyloxy-5,5-bis(benzenesulfonyl)-2,8-dimethyldeca-2,9-dienyl] acetate
SMILESC=CC(C)(CCC(C/C=C(\C)COC(C)=O)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)OC(C)=O
InChIInChI=1S/C28H34O8S2/c1-6-27(5,36-24(4)30)19-20-28(18-17-22(2)21-35-23(3)29,37(31,32)25-13-9-7-10-14-25)38(33,34)26-15-11-8-12-16-26/h6-17H,1,18-21H2,2-5H3/b22-17+
InChIKeyOYWCILHLNWBZRQ-OQKWZONESA-N
MW562.71 g/mol
LogP4.82
Rot. Bonds13

About [(2E)-8-acetyloxy-5,5-bis(benzenesulfonyl)-2,8-dimethyldeca-2,9-dienyl] acetate

[(2E)-8-acetyloxy-5,5-bis(benzenesulfonyl)-2,8-dimethyldeca-2,9-dienyl] acetate (PubChem CID 10554928) has the molecular formula C28H34O8S2 and a molecular weight of 562.71 g/mol. Its IUPAC name is [(2E)-8-acetyloxy-5,5-bis(benzenesulfonyl)-2,8-dimethyldeca-2,9-dienyl] acetate.

Molecular Properties

Compound Name[(2E)-8-acetyloxy-5,5-bis(benzenesulfonyl)-2,8-dimethyldeca-2,9-dienyl] acetate
PubChem CID10554928
Molecular FormulaC28H34O8S2
Molecular Weight562.71 g/mol
Exact Mass562.17
IUPAC Name[(2E)-8-acetyloxy-5,5-bis(benzenesulfonyl)-2,8-dimethyldeca-2,9-dienyl] acetate
SMILESC=CC(C)(CCC(C/C=C(\C)COC(C)=O)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)OC(C)=O
InChIInChI=1S/C28H34O8S2/c1-6-27(5,36-24(4)30)19-20-28(18-17-22(2)21-35-23(3)29,37(31,32)25-13-9-7-10-14-25)38(33,34)26-15-11-8-12-16-26/h6-17H,1,18-21H2,2-5H3/b22-17+
InChIKeyOYWCILHLNWBZRQ-OQKWZONESA-N
XLogP4.82
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.71
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1R,4S)-4-[bis(benzenesulfonyl)-fluoromethyl]cyclopent-2-en-1-yl] acetate
CID 16079186
ethyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
CID 11130893
[(E,2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate
CID 58581813
(3S)-3-acetoxy-4-fluoro-1-phenyl-4,4-bis(phenylsulfonyl)-1-but ene
CID 86660711
[(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate
CID 88873131
[2-(Benzenesulfonyl)-1-phenylprop-2-enyl] acetate
CID 10829195
[(2E)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate
CID 11026712
[(E)-3-(benzenesulfonyl)-2-methyldodec-5-en-4-yl] acetate
CID 13265395
[(2E)-5,5-bis-(4-methylphenyl)sulfonylocta-2,7-dienyl] acetate
CID 14202336
[6,6-Bis(benzenesulfonyl)-3-methylhex-1-en-3-yl] acetate
CID 101850368
[1-(Benzenesulfonyl)-3-methylidene-4-(2-prop-2-enoxypropan-2-yl)cyclopentyl]sulfonylbenzene
CID 134866858
[2-(Benzenesulfinyl)-5-phenylpent-1-en-3-yl] acetate
CID 134884734

Frequently Asked Questions

What is the IUPAC name of [(2E)-8-acetyloxy-5,5-bis(benzenesulfonyl)-2,8-dimethyldeca-2,9-dienyl] acetate?
The IUPAC name of [(2E)-8-acetyloxy-5,5-bis(benzenesulfonyl)-2,8-dimethyldeca-2,9-dienyl] acetate (CID 10554928) is [(2E)-8-acetyloxy-5,5-bis(benzenesulfonyl)-2,8-dimethyldeca-2,9-dienyl] acetate.
What is the SMILES notation for [(2E)-8-acetyloxy-5,5-bis(benzenesulfonyl)-2,8-dimethyldeca-2,9-dienyl] acetate?
The canonical SMILES for [(2E)-8-acetyloxy-5,5-bis(benzenesulfonyl)-2,8-dimethyldeca-2,9-dienyl] acetate is C=CC(C)(CCC(C/C=C(\C)COC(C)=O)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)OC(C)=O.
What is the InChIKey of [(2E)-8-acetyloxy-5,5-bis(benzenesulfonyl)-2,8-dimethyldeca-2,9-dienyl] acetate?
The InChIKey is OYWCILHLNWBZRQ-OQKWZONESA-N. The full InChI is InChI=1S/C28H34O8S2/c1-6-27(5,36-24(4)30)19-20-28(18-17-22(2)21-35-23(3)29,37(31,32)25-13-9-7-10-14-25)38(33,34)26-15-11-8-12-16-26/h6-17H,1,18-21H2,2-5H3/b22-17+.
What are the key properties of [(2E)-8-acetyloxy-5,5-bis(benzenesulfonyl)-2,8-dimethyldeca-2,9-dienyl] acetate?
[(2E)-8-acetyloxy-5,5-bis(benzenesulfonyl)-2,8-dimethyldeca-2,9-dienyl] acetate has a molecular weight of 562.71 g/mol, XLogP of 4.82, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-8-acetyloxy-5,5-bis(benzenesulfonyl)-2,8-dimethyldeca-2,9-dienyl] acetate is sourced from PubChem (CID 10554928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).