[(2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate

C31H52O6SSi — CID 134867134

IUPAC[(2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate
SMILESC=CC[C@@H](OC(=O)CCC[C@H](O[Si](CC)(CC)CC)C(C)CC(=C)C)[C@@H](C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H52O6SSi/c1-10-15-29(27(9)23-35-38(33,34)28-20-18-25(7)19-21-28)36-31(32)17-14-16-30(26(8)22-24(5)6)37-39(11-2,12-3)13-4/h10,18-21,26-27,29-30H,1,5,11-17,22-23H2,2-4,6-9H3/t26?,27-,29+,30-/m0/s1
InChIKeyUTPVJMAPYSEYCH-OUSPQMQKSA-N
MW580.90 g/mol
LogP7.99
Rot. Bonds20

About [(2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate

[(2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate (PubChem CID 134867134) has the molecular formula C31H52O6SSi and a molecular weight of 580.90 g/mol. Its IUPAC name is [(2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate.

Molecular Properties

Compound Name[(2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate
PubChem CID134867134
Molecular FormulaC31H52O6SSi
Molecular Weight580.90 g/mol
Exact Mass580.33
IUPAC Name[(2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate
SMILESC=CC[C@@H](OC(=O)CCC[C@H](O[Si](CC)(CC)CC)C(C)CC(=C)C)[C@@H](C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H52O6SSi/c1-10-15-29(27(9)23-35-38(33,34)28-20-18-25(7)19-21-28)36-31(32)17-14-16-30(26(8)22-24(5)6)37-39(11-2,12-3)13-4/h10,18-21,26-27,29-30H,1,5,11-17,22-23H2,2-4,6-9H3/t26?,27-,29+,30-/m0/s1
InChIKeyUTPVJMAPYSEYCH-OUSPQMQKSA-N
XLogP7.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.90
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate?
The IUPAC name of [(2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate (CID 134867134) is [(2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate.
What is the SMILES notation for [(2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate?
The canonical SMILES for [(2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate is C=CC[C@@H](OC(=O)CCC[C@H](O[Si](CC)(CC)CC)C(C)CC(=C)C)[C@@H](C)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate?
The InChIKey is UTPVJMAPYSEYCH-OUSPQMQKSA-N. The full InChI is InChI=1S/C31H52O6SSi/c1-10-15-29(27(9)23-35-38(33,34)28-20-18-25(7)19-21-28)36-31(32)17-14-16-30(26(8)22-24(5)6)37-39(11-2,12-3)13-4/h10,18-21,26-27,29-30H,1,5,11-17,22-23H2,2-4,6-9H3/t26?,27-,29+,30-/m0/s1.
What are the key properties of [(2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate?
[(2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate has a molecular weight of 580.90 g/mol, XLogP of 7.99, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate is sourced from PubChem (CID 134867134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).