[(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-hydroxyhex-5-enyl] 2,4,6-trimethylbenzenesulfonate

C30H56O7SSi2 — CID 12019917

IUPAC[(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-hydroxyhex-5-enyl] 2,4,6-trimethylbenzenesulfonate
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCCCO[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C30H56O7SSi2/c1-15-26(37-40(13,14)30(8,9)10)27(34-17-16-18-36-39(11,12)29(5,6)7)25(31)21-35-38(32,33)28-23(3)19-22(2)20-24(28)4/h15,19-20,25-27,31H,1,16-18,21H2,2-14H3/t25-,26-,27+/m1/s1
InChIKeyIEVRQYCUKZZJJF-PFBJBMPXSA-N
MW617.01 g/mol
LogP7.05
Rot. Bonds15

About [(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-hydroxyhex-5-enyl] 2,4,6-trimethylbenzenesulfonate

[(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-hydroxyhex-5-enyl] 2,4,6-trimethylbenzenesulfonate (PubChem CID 12019917) has the molecular formula C30H56O7SSi2 and a molecular weight of 617.01 g/mol. Its IUPAC name is [(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-hydroxyhex-5-enyl] 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-hydroxyhex-5-enyl] 2,4,6-trimethylbenzenesulfonate
PubChem CID12019917
Molecular FormulaC30H56O7SSi2
Molecular Weight617.01 g/mol
Exact Mass616.33
IUPAC Name[(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-hydroxyhex-5-enyl] 2,4,6-trimethylbenzenesulfonate
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCCCO[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C30H56O7SSi2/c1-15-26(37-40(13,14)30(8,9)10)27(34-17-16-18-36-39(11,12)29(5,6)7)25(31)21-35-38(32,33)28-23(3)19-22(2)20-24(28)4/h15,19-20,25-27,31H,1,16-18,21H2,2-14H3/t25-,26-,27+/m1/s1
InChIKeyIEVRQYCUKZZJJF-PFBJBMPXSA-N
XLogP7.05
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.01
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-hydroxyhex-5-enyl] 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of [(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-hydroxyhex-5-enyl] 2,4,6-trimethylbenzenesulfonate (CID 12019917) is [(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-hydroxyhex-5-enyl] 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-hydroxyhex-5-enyl] 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for [(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-hydroxyhex-5-enyl] 2,4,6-trimethylbenzenesulfonate is C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCCCO[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of [(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-hydroxyhex-5-enyl] 2,4,6-trimethylbenzenesulfonate?
The InChIKey is IEVRQYCUKZZJJF-PFBJBMPXSA-N. The full InChI is InChI=1S/C30H56O7SSi2/c1-15-26(37-40(13,14)30(8,9)10)27(34-17-16-18-36-39(11,12)29(5,6)7)25(31)21-35-38(32,33)28-23(3)19-22(2)20-24(28)4/h15,19-20,25-27,31H,1,16-18,21H2,2-14H3/t25-,26-,27+/m1/s1.
What are the key properties of [(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-hydroxyhex-5-enyl] 2,4,6-trimethylbenzenesulfonate?
[(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-hydroxyhex-5-enyl] 2,4,6-trimethylbenzenesulfonate has a molecular weight of 617.01 g/mol, XLogP of 7.05, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-hydroxyhex-5-enyl] 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 12019917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).