(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

C32H54O5SSi2 — CID 90662185

IUPAC(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
SMILESC/C(=C\[C@H](C[C@](C)(O)[C@H](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+/m1/s1
InChIKeyWCUZPHRTMOZVOF-BSCQWELASA-N
MW607.02 g/mol
LogP7.30
Rot. Bonds14

About (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

(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 (PubChem CID 90662185) has the molecular formula C32H54O5SSi2 and a molecular weight of 607.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90662185
Molecular FormulaC32H54O5SSi2
Molecular Weight607.02 g/mol
Exact Mass606.32
IUPAC Name(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
SMILESC/C(=C\[C@H](C[C@](C)(O)[C@H](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+/m1/s1
InChIKeyWCUZPHRTMOZVOF-BSCQWELASA-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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C\[C@H](C[C@](C)(O)[C@H](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 (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?
The InChIKey is WCUZPHRTMOZVOF-BSCQWELASA-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+/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 90662185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).