[(2E)-1-acetyloxy-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate

C24H26O8S2 — CID 11124013

IUPAC[(2E)-1-acetyloxy-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate
SMILESC=CCC(C/C=C/C(OC(C)=O)OC(C)=O)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H26O8S2/c1-4-17-24(33(27,28)21-12-7-5-8-13-21,34(29,30)22-14-9-6-10-15-22)18-11-16-23(31-19(2)25)32-20(3)26/h4-16,23H,1,17-18H2,2-3H3/b16-11+
InChIKeyPVGPFTXUEBIJPL-LFIBNONCSA-N
MW506.60 g/mol
LogP3.61
Rot. Bonds11

About [(2E)-1-acetyloxy-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate

[(2E)-1-acetyloxy-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate (PubChem CID 11124013) has the molecular formula C24H26O8S2 and a molecular weight of 506.60 g/mol. Its IUPAC name is [(2E)-1-acetyloxy-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate.

Molecular Properties

Compound Name[(2E)-1-acetyloxy-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate
PubChem CID11124013
Molecular FormulaC24H26O8S2
Molecular Weight506.60 g/mol
Exact Mass506.11
IUPAC Name[(2E)-1-acetyloxy-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate
SMILESC=CCC(C/C=C/C(OC(C)=O)OC(C)=O)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H26O8S2/c1-4-17-24(33(27,28)21-12-7-5-8-13-21,34(29,30)22-14-9-6-10-15-22)18-11-16-23(31-19(2)25)32-20(3)26/h4-16,23H,1,17-18H2,2-3H3/b16-11+
InChIKeyPVGPFTXUEBIJPL-LFIBNONCSA-N
XLogP3.61
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E)-1-acetyloxy-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate?
The IUPAC name of [(2E)-1-acetyloxy-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate (CID 11124013) is [(2E)-1-acetyloxy-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate.
What is the SMILES notation for [(2E)-1-acetyloxy-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate?
The canonical SMILES for [(2E)-1-acetyloxy-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate is C=CCC(C/C=C/C(OC(C)=O)OC(C)=O)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(2E)-1-acetyloxy-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate?
The InChIKey is PVGPFTXUEBIJPL-LFIBNONCSA-N. The full InChI is InChI=1S/C24H26O8S2/c1-4-17-24(33(27,28)21-12-7-5-8-13-21,34(29,30)22-14-9-6-10-15-22)18-11-16-23(31-19(2)25)32-20(3)26/h4-16,23H,1,17-18H2,2-3H3/b16-11+.
What are the key properties of [(2E)-1-acetyloxy-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate?
[(2E)-1-acetyloxy-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate has a molecular weight of 506.60 g/mol, XLogP of 3.61, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-1-acetyloxy-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate is sourced from PubChem (CID 11124013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).