[(E,8R)-4-(benzenesulfonyl)-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-tri(propan-2-yl)silyloxynon-1-en-3-yl] acetate

C44H76O8SSi2 — CID 134887132

IUPAC[(E,8R)-4-(benzenesulfonyl)-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-tri(propan-2-yl)silyloxynon-1-en-3-yl] acetate
SMILESCC(=O)OC(/C=C/[C@H]1C[C@H](C/C=C\C=C\CO[Si](C)(C)C(C)(C)C)OC(C)(C)O1)C(CCC[C@@H](C)O[Si](C(C)C)(C(C)C)C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C44H76O8SSi2/c1-33(2)55(34(3)4,35(5)6)52-36(7)24-23-28-42(53(46,47)40-26-20-18-21-27-40)41(49-37(8)45)30-29-39-32-38(50-44(12,13)51-39)25-19-16-17-22-31-48-54(14,15)43(9,10)11/h16-22,26-27,29-30,33-36,38-39,41-42H,23-25,28,31-32H2,1-15H3/b19-16-,22-17+,30-29+/t36-,38+,39+,41?,42?/m1/s1
InChIKeyHEVBSVAYKSBERF-VREWFKHNSA-N
MW821.32 g/mol
LogP11.50
Rot. Bonds21

About [(E,8R)-4-(benzenesulfonyl)-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-tri(propan-2-yl)silyloxynon-1-en-3-yl] acetate

[(E,8R)-4-(benzenesulfonyl)-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-tri(propan-2-yl)silyloxynon-1-en-3-yl] acetate (PubChem CID 134887132) has the molecular formula C44H76O8SSi2 and a molecular weight of 821.32 g/mol. Its IUPAC name is [(E,8R)-4-(benzenesulfonyl)-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-tri(propan-2-yl)silyloxynon-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(E,8R)-4-(benzenesulfonyl)-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-tri(propan-2-yl)silyloxynon-1-en-3-yl] acetate
PubChem CID134887132
Molecular FormulaC44H76O8SSi2
Molecular Weight821.32 g/mol
Exact Mass820.48
IUPAC Name[(E,8R)-4-(benzenesulfonyl)-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-tri(propan-2-yl)silyloxynon-1-en-3-yl] acetate
SMILESCC(=O)OC(/C=C/[C@H]1C[C@H](C/C=C\C=C\CO[Si](C)(C)C(C)(C)C)OC(C)(C)O1)C(CCC[C@@H](C)O[Si](C(C)C)(C(C)C)C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C44H76O8SSi2/c1-33(2)55(34(3)4,35(5)6)52-36(7)24-23-28-42(53(46,47)40-26-20-18-21-27-40)41(49-37(8)45)30-29-39-32-38(50-44(12,13)51-39)25-19-16-17-22-31-48-54(14,15)43(9,10)11/h16-22,26-27,29-30,33-36,38-39,41-42H,23-25,28,31-32H2,1-15H3/b19-16-,22-17+,30-29+/t36-,38+,39+,41?,42?/m1/s1
InChIKeyHEVBSVAYKSBERF-VREWFKHNSA-N
XLogP11.50
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.32
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(E,8R)-4-(benzenesulfonyl)-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-tri(propan-2-yl)silyloxynon-1-en-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,8R)-4-(benzenesulfonyl)-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-tri(propan-2-yl)silyloxynon-1-en-3-yl] acetate?
The IUPAC name of [(E,8R)-4-(benzenesulfonyl)-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-tri(propan-2-yl)silyloxynon-1-en-3-yl] acetate (CID 134887132) is [(E,8R)-4-(benzenesulfonyl)-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-tri(propan-2-yl)silyloxynon-1-en-3-yl] acetate.
What is the SMILES notation for [(E,8R)-4-(benzenesulfonyl)-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-tri(propan-2-yl)silyloxynon-1-en-3-yl] acetate?
The canonical SMILES for [(E,8R)-4-(benzenesulfonyl)-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-tri(propan-2-yl)silyloxynon-1-en-3-yl] acetate is CC(=O)OC(/C=C/[C@H]1C[C@H](C/C=C\C=C\CO[Si](C)(C)C(C)(C)C)OC(C)(C)O1)C(CCC[C@@H](C)O[Si](C(C)C)(C(C)C)C(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E,8R)-4-(benzenesulfonyl)-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-tri(propan-2-yl)silyloxynon-1-en-3-yl] acetate?
The InChIKey is HEVBSVAYKSBERF-VREWFKHNSA-N. The full InChI is InChI=1S/C44H76O8SSi2/c1-33(2)55(34(3)4,35(5)6)52-36(7)24-23-28-42(53(46,47)40-26-20-18-21-27-40)41(49-37(8)45)30-29-39-32-38(50-44(12,13)51-39)25-19-16-17-22-31-48-54(14,15)43(9,10)11/h16-22,26-27,29-30,33-36,38-39,41-42H,23-25,28,31-32H2,1-15H3/b19-16-,22-17+,30-29+/t36-,38+,39+,41?,42?/m1/s1.
What are the key properties of [(E,8R)-4-(benzenesulfonyl)-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-tri(propan-2-yl)silyloxynon-1-en-3-yl] acetate?
[(E,8R)-4-(benzenesulfonyl)-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-tri(propan-2-yl)silyloxynon-1-en-3-yl] acetate has a molecular weight of 821.32 g/mol, XLogP of 11.50, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,8R)-4-(benzenesulfonyl)-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-tri(propan-2-yl)silyloxynon-1-en-3-yl] acetate is sourced from PubChem (CID 134887132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).