3-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,5S)-4-methylidene-5-[(3S)-5-methyl-3-triethylsilyloxyhepta-5,6-dienyl]oxolan-2-yl]butan-2-ol

C45H64O6SSi2 — CID 175251567

IUPAC3-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,5S)-4-methylidene-5-[(3S)-5-methyl-3-triethylsilyloxyhepta-5,6-dienyl]oxolan-2-yl]butan-2-ol
SMILESC=C=C(C)C[C@H](CC[C@@H]1O[C@@H](C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C(C)O)S(=O)(=O)c2ccccc2)CC1=C)O[Si](CC)(CC)CC
InChIInChI=1S/C45H64O6SSi2/c1-11-34(5)32-37(50-53(12-2,13-3)14-4)30-31-41-35(6)33-42(49-41)43(44(36(7)46)52(47,48)38-24-18-15-19-25-38)51-54(45(8,9)10,39-26-20-16-21-27-39)40-28-22-17-23-29-40/h15-29,36-37,41-44,46H,1,6,12-14,30-33H2,2-5,7-10H3/t36?,37-,41-,42+,43?,44?/m0/s1
InChIKeyGJLZZMYVEAACPI-SNDJHEJFSA-N
MW789.24 g/mol
LogP9.16
Rot. Bonds19

About 3-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,5S)-4-methylidene-5-[(3S)-5-methyl-3-triethylsilyloxyhepta-5,6-dienyl]oxolan-2-yl]butan-2-ol

3-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,5S)-4-methylidene-5-[(3S)-5-methyl-3-triethylsilyloxyhepta-5,6-dienyl]oxolan-2-yl]butan-2-ol (PubChem CID 175251567) has the molecular formula C45H64O6SSi2 and a molecular weight of 789.24 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,5S)-4-methylidene-5-[(3S)-5-methyl-3-triethylsilyloxyhepta-5,6-dienyl]oxolan-2-yl]butan-2-ol.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,5S)-4-methylidene-5-[(3S)-5-methyl-3-triethylsilyloxyhepta-5,6-dienyl]oxolan-2-yl]butan-2-ol
PubChem CID175251567
Molecular FormulaC45H64O6SSi2
Molecular Weight789.24 g/mol
Exact Mass788.40
IUPAC Name3-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,5S)-4-methylidene-5-[(3S)-5-methyl-3-triethylsilyloxyhepta-5,6-dienyl]oxolan-2-yl]butan-2-ol
SMILESC=C=C(C)C[C@H](CC[C@@H]1O[C@@H](C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C(C)O)S(=O)(=O)c2ccccc2)CC1=C)O[Si](CC)(CC)CC
InChIInChI=1S/C45H64O6SSi2/c1-11-34(5)32-37(50-53(12-2,13-3)14-4)30-31-41-35(6)33-42(49-41)43(44(36(7)46)52(47,48)38-24-18-15-19-25-38)51-54(45(8,9)10,39-26-20-16-21-27-39)40-28-22-17-23-29-40/h15-29,36-37,41-44,46H,1,6,12-14,30-33H2,2-5,7-10H3/t36?,37-,41-,42+,43?,44?/m0/s1
InChIKeyGJLZZMYVEAACPI-SNDJHEJFSA-N
XLogP9.16
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.24
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,5S)-4-methylidene-5-[(3S)-5-methyl-3-triethylsilyloxyhepta-5,6-dienyl]oxolan-2-yl]butan-2-ol?
The IUPAC name of 3-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,5S)-4-methylidene-5-[(3S)-5-methyl-3-triethylsilyloxyhepta-5,6-dienyl]oxolan-2-yl]butan-2-ol (CID 175251567) is 3-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,5S)-4-methylidene-5-[(3S)-5-methyl-3-triethylsilyloxyhepta-5,6-dienyl]oxolan-2-yl]butan-2-ol.
What is the SMILES notation for 3-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,5S)-4-methylidene-5-[(3S)-5-methyl-3-triethylsilyloxyhepta-5,6-dienyl]oxolan-2-yl]butan-2-ol?
The canonical SMILES for 3-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,5S)-4-methylidene-5-[(3S)-5-methyl-3-triethylsilyloxyhepta-5,6-dienyl]oxolan-2-yl]butan-2-ol is C=C=C(C)C[C@H](CC[C@@H]1O[C@@H](C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C(C)O)S(=O)(=O)c2ccccc2)CC1=C)O[Si](CC)(CC)CC.
What is the InChIKey of 3-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,5S)-4-methylidene-5-[(3S)-5-methyl-3-triethylsilyloxyhepta-5,6-dienyl]oxolan-2-yl]butan-2-ol?
The InChIKey is GJLZZMYVEAACPI-SNDJHEJFSA-N. The full InChI is InChI=1S/C45H64O6SSi2/c1-11-34(5)32-37(50-53(12-2,13-3)14-4)30-31-41-35(6)33-42(49-41)43(44(36(7)46)52(47,48)38-24-18-15-19-25-38)51-54(45(8,9)10,39-26-20-16-21-27-39)40-28-22-17-23-29-40/h15-29,36-37,41-44,46H,1,6,12-14,30-33H2,2-5,7-10H3/t36?,37-,41-,42+,43?,44?/m0/s1.
What are the key properties of 3-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,5S)-4-methylidene-5-[(3S)-5-methyl-3-triethylsilyloxyhepta-5,6-dienyl]oxolan-2-yl]butan-2-ol?
3-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,5S)-4-methylidene-5-[(3S)-5-methyl-3-triethylsilyloxyhepta-5,6-dienyl]oxolan-2-yl]butan-2-ol has a molecular weight of 789.24 g/mol, XLogP of 9.16, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,5S)-4-methylidene-5-[(3S)-5-methyl-3-triethylsilyloxyhepta-5,6-dienyl]oxolan-2-yl]butan-2-ol is sourced from PubChem (CID 175251567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).