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

C32H54O5SSi2 — CID 5387052

IUPAC(6S,9E,13E)-8-(benzenesulfonyl)-15-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-1-trimethylsilylpentadeca-9,13-dien-1-yne-5,6-diol
SMILESC/C(=C\C(C[C@](C)(O)C(O)CCC#C[Si](C)(C)C)S(=O)(=O)c1ccccc1)CC/C=C/CO[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/b17-12+,27-25+/t29?,30?,32-/m0/s1
InChIKeyWCUZPHRTMOZVOF-LJLNBTKQSA-N
MW607.02 g/mol
LogP7.30
Rot. Bonds14

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

(6S,9E,13E)-8-(benzenesulfonyl)-15-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-1-trimethylsilylpentadeca-9,13-dien-1-yne-5,6-diol (PubChem CID 5387052) has the molecular formula C32H54O5SSi2 and a molecular weight of 607.02 g/mol. Its IUPAC name is (6S,9E,13E)-8-(benzenesulfonyl)-15-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-1-trimethylsilylpentadeca-9,13-dien-1-yne-5,6-diol.

Molecular Properties

Compound Name(6S,9E,13E)-8-(benzenesulfonyl)-15-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-1-trimethylsilylpentadeca-9,13-dien-1-yne-5,6-diol
PubChem CID5387052
Molecular FormulaC32H54O5SSi2
Molecular Weight607.02 g/mol
Exact Mass606.32
IUPAC Name(6S,9E,13E)-8-(benzenesulfonyl)-15-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-1-trimethylsilylpentadeca-9,13-dien-1-yne-5,6-diol
SMILESC/C(=C\C(C[C@](C)(O)C(O)CCC#C[Si](C)(C)C)S(=O)(=O)c1ccccc1)CC/C=C/CO[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/b17-12+,27-25+/t29?,30?,32-/m0/s1
InChIKeyWCUZPHRTMOZVOF-LJLNBTKQSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl-dimethyl-[(2Z,6E)-6-methylocta-2,6-dienoxy]silane
CID 124629180
trimethyl-[(5E,9E,13E,17E)-6,10,14,18,22-pentamethyl-8-(4-methylphenyl)sulfonyltricosa-5,9,13,17,21-pentaen-1-ynyl]silane
CID 10995646
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]sulfonylbenzene
CID 24813181
(E)-4-(benzenesulfonyl)-7-trimethylsilylhept-5-en-2-ol
CID 10806076
(E,2S,3S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyhept-4-en-3-ol
CID 101339691
[(2S,6E,10E)-4-(benzenesulfonyl)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienoxy]-tert-butyl-dimethylsilane
CID 11421605
[(Z)-3-(1,3,2-benzodioxaborol-2-yl)prop-2-enoxy]-tert-butyl-dimethylsilane
CID 101153950
1-[tert-butyl(dimethyl)silyl]oxy-9-trimethylsilylnon-8-yn-4-ol
CID 71427896
(E)-1-(benzenesulfonyl)oct-1-en-6-yn-3-ol
CID 165356689
tert-butyl-[(2E)-2,6-dimethyl-9-phenylnona-2,6-dienoxy]-dimethylsilane
CID 59479992
2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-[(E)-3-phenylprop-2-enyl]propane-1,3-diol
CID 16720182
(2E,6E,10E,14E)-8-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-1-ol
CID 23583724

Frequently Asked Questions

What is the IUPAC name of (6S,9E,13E)-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 (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) is (6S,9E,13E)-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 (6S,9E,13E)-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 (6S,9E,13E)-8-(benzenesulfonyl)-15-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-1-trimethylsilylpentadeca-9,13-dien-1-yne-5,6-diol is C/C(=C\C(C[C@](C)(O)C(O)CCC#C[Si](C)(C)C)S(=O)(=O)c1ccccc1)CC/C=C/CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (6S,9E,13E)-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-LJLNBTKQSA-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/b17-12+,27-25+/t29?,30?,32-/m0/s1.
What are the key properties of (6S,9E,13E)-8-(benzenesulfonyl)-15-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-1-trimethylsilylpentadeca-9,13-dien-1-yne-5,6-diol?
(6S,9E,13E)-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 (6S,9E,13E)-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 5387052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).