[(E,3S,6S)-1-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate

C21H34O5SSi — CID 11362335

IUPAC[(E,3S,6S)-1-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate
SMILESCC(=O)O[C@H](/C=C/S(=O)(=O)c1ccccc1)CC[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O5SSi/c1-17(26-28(6,7)21(3,4)5)13-14-19(25-18(2)22)15-16-27(23,24)20-11-9-8-10-12-20/h8-12,15-17,19H,13-14H2,1-7H3/b16-15+/t17-,19-/m0/s1
InChIKeyLGNDDDXTCGPGKA-MAPZISFRSA-N
MW426.65 g/mol
LogP5.10
Rot. Bonds9

About [(E,3S,6S)-1-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate

[(E,3S,6S)-1-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate (PubChem CID 11362335) has the molecular formula C21H34O5SSi and a molecular weight of 426.65 g/mol. Its IUPAC name is [(E,3S,6S)-1-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(E,3S,6S)-1-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate
PubChem CID11362335
Molecular FormulaC21H34O5SSi
Molecular Weight426.65 g/mol
Exact Mass426.19
IUPAC Name[(E,3S,6S)-1-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate
SMILESCC(=O)O[C@H](/C=C/S(=O)(=O)c1ccccc1)CC[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O5SSi/c1-17(26-28(6,7)21(3,4)5)13-14-19(25-18(2)22)15-16-27(23,24)20-11-9-8-10-12-20/h8-12,15-17,19H,13-14H2,1-7H3/b16-15+/t17-,19-/m0/s1
InChIKeyLGNDDDXTCGPGKA-MAPZISFRSA-N
XLogP5.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.65
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Pokqvywtzkeiiy-uhfffaoysa-
CID 11100654
Methyl 2-(benzenesulfonyl)-10-[3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]decanoate
CID 85298163
[(3S)-1-[(2S,5R)-5-[2-(benzenesulfonyl)ethyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl]oxy-triethylsilane
CID 141676408
5-[(E)-2-(benzenesulfonyl)ethenoxy]hexoxy-tert-butyl-dimethylsilane
CID 10548912
4-[(E)-2-(benzenesulfonyl)ethenoxy]pentoxy-tert-butyl-dimethylsilane
CID 10762622
methyl (4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 11058149
[(E)-3-(benzenesulfonyl)-2-methyldodec-5-en-4-yl] acetate
CID 13265395
[(E,2S,5R)-5-(benzenesulfonyl)hex-3-en-2-yl] acetate
CID 13382268
[(E)-4-(benzenesulfonyl)but-3-en-2-yl]oxy-tri(propan-2-yl)silane
CID 15935843
[(Z)-4-(benzenesulfonyl)but-3-en-2-yl] acetate
CID 42597137
[(Z)-1-(benzenesulfonyl)hept-1-en-3-yl] acetate
CID 42597138
[1-[3-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]cyclohexa-2,5-dien-1-yl]methyl (E)-3-(benzenesulfonyl)prop-2-enoate
CID 53253877

Frequently Asked Questions

What is the IUPAC name of [(E,3S,6S)-1-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate?
The IUPAC name of [(E,3S,6S)-1-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate (CID 11362335) is [(E,3S,6S)-1-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate.
What is the SMILES notation for [(E,3S,6S)-1-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate?
The canonical SMILES for [(E,3S,6S)-1-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate is CC(=O)O[C@H](/C=C/S(=O)(=O)c1ccccc1)CC[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(E,3S,6S)-1-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate?
The InChIKey is LGNDDDXTCGPGKA-MAPZISFRSA-N. The full InChI is InChI=1S/C21H34O5SSi/c1-17(26-28(6,7)21(3,4)5)13-14-19(25-18(2)22)15-16-27(23,24)20-11-9-8-10-12-20/h8-12,15-17,19H,13-14H2,1-7H3/b16-15+/t17-,19-/m0/s1.
What are the key properties of [(E,3S,6S)-1-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate?
[(E,3S,6S)-1-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate has a molecular weight of 426.65 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S,6S)-1-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate is sourced from PubChem (CID 11362335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).