8-(benzenesulfonyl)-15-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-1-trimethylsilylpentadeca-9,13-dien-1-yne-5,6-diol

C32H54O5SSi2 — CID 3804243

IUPAC8-(benzenesulfonyl)-15-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-1-trimethylsilylpentadeca-9,13-dien-1-yne-5,6-diol
SMILESCC(=CC(CC(C)(O)C(O)CCC#C[Si](C)(C)C)S(=O)(=O)c1ccccc1)CCC=CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H54O5SSi2/c1-27(19-13-12-17-23-37-40(9,10)31(2,3)4)25-29(38(35,36)28-20-14-11-15-21-28)26-32(5,34)30(33)22-16-18-24-39(6,7)8/h11-12,14-15,17,20-21,25,29-30,33-34H,13,16,19,22-23,26H2,1-10H3
InChIKeyWCUZPHRTMOZVOF-UHFFFAOYSA-N
MW607.02 g/mol
LogP7.30
Rot. Bonds14

About 8-(benzenesulfonyl)-15-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-1-trimethylsilylpentadeca-9,13-dien-1-yne-5,6-diol

8-(benzenesulfonyl)-15-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-1-trimethylsilylpentadeca-9,13-dien-1-yne-5,6-diol (PubChem CID 3804243) has the molecular formula C32H54O5SSi2 and a molecular weight of 607.02 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-15-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-1-trimethylsilylpentadeca-9,13-dien-1-yne-5,6-diol.

Molecular Properties

Compound Name8-(benzenesulfonyl)-15-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-1-trimethylsilylpentadeca-9,13-dien-1-yne-5,6-diol
PubChem CID3804243
Molecular FormulaC32H54O5SSi2
Molecular Weight607.02 g/mol
Exact Mass606.32
IUPAC Name8-(benzenesulfonyl)-15-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-1-trimethylsilylpentadeca-9,13-dien-1-yne-5,6-diol
SMILESCC(=CC(CC(C)(O)C(O)CCC#C[Si](C)(C)C)S(=O)(=O)c1ccccc1)CCC=CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H54O5SSi2/c1-27(19-13-12-17-23-37-40(9,10)31(2,3)4)25-29(38(35,36)28-20-14-11-15-21-28)26-32(5,34)30(33)22-16-18-24-39(6,7)8/h11-12,14-15,17,20-21,25,29-30,33-34H,13,16,19,22-23,26H2,1-10H3
InChIKeyWCUZPHRTMOZVOF-UHFFFAOYSA-N
XLogP7.30
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.02
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,6E)-5-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-3-ol
CID 14704706
(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfonylhex-3-en-2-ol
CID 134930776
(E,8S,9R)-6-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldec-4-ene-1,8-diol
CID 134931435
(2R,4S,6Z,8E)-10-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinyldeca-6,8-diene-2,4-diol
CID 135012723
(E)-8-(benzenesulfonyl)-2,6-dimethylundec-6-en-10-yne-2,3-diol
CID 135021768
(5R,6S,8S,9E,13E)-8-(benzenesulfonyl)-15-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-1-trimethylsilylpentadeca-9,13-dien-1-yne-5,6-diol
CID 90662185
(6S,9E,13E)-8-(benzenesulfonyl)-15-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-1-trimethylsilylpentadeca-9,13-dien-1-yne-5,6-diol
CID 5387052
(2R,3S,6E)-5-(benzenesulfonyl)-3,7,11-trimethyldodeca-6,10-diene-2,3-diol
CID 14704704
(3S)-3-(Tert-butyldimethylsilyloxy)-5-tosylpentanol
CID 101618232
1-(4-Methylphenyl)sulfonyl-3-tri(propan-2-yl)silylpropane-1,2,3-triol
CID 19430041
(3S,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyoct-7-en-3-ol
CID 140807476
13-(Benzenesulfonyl)-9,11-bis(triethylsilyloxy)tridec-6-en-5-ol
CID 140883999

Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-15-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-1-trimethylsilylpentadeca-9,13-dien-1-yne-5,6-diol?
The IUPAC name of 8-(benzenesulfonyl)-15-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-1-trimethylsilylpentadeca-9,13-dien-1-yne-5,6-diol (CID 3804243) is 8-(benzenesulfonyl)-15-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-1-trimethylsilylpentadeca-9,13-dien-1-yne-5,6-diol.
What is the SMILES notation for 8-(benzenesulfonyl)-15-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-1-trimethylsilylpentadeca-9,13-dien-1-yne-5,6-diol?
The canonical SMILES for 8-(benzenesulfonyl)-15-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-1-trimethylsilylpentadeca-9,13-dien-1-yne-5,6-diol is CC(=CC(CC(C)(O)C(O)CCC#C[Si](C)(C)C)S(=O)(=O)c1ccccc1)CCC=CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 8-(benzenesulfonyl)-15-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-1-trimethylsilylpentadeca-9,13-dien-1-yne-5,6-diol?
The InChIKey is WCUZPHRTMOZVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O5SSi2/c1-27(19-13-12-17-23-37-40(9,10)31(2,3)4)25-29(38(35,36)28-20-14-11-15-21-28)26-32(5,34)30(33)22-16-18-24-39(6,7)8/h11-12,14-15,17,20-21,25,29-30,33-34H,13,16,19,22-23,26H2,1-10H3.
What are the key properties of 8-(benzenesulfonyl)-15-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-1-trimethylsilylpentadeca-9,13-dien-1-yne-5,6-diol?
8-(benzenesulfonyl)-15-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-1-trimethylsilylpentadeca-9,13-dien-1-yne-5,6-diol has a molecular weight of 607.02 g/mol, XLogP of 7.30, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-15-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-1-trimethylsilylpentadeca-9,13-dien-1-yne-5,6-diol is sourced from PubChem (CID 3804243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).