5-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]pent-2-yne-1-sulfonic acid

C36H56O9SSi — CID 57053137

IUPAC5-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]pent-2-yne-1-sulfonic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](OC2CCCCO2)[C@@H](C(=CCCOc2ccccc2)OC2CCCCO2)[C@@H]1CCC#CCS(=O)(=O)O
InChIInChI=1S/C36H56O9SSi/c1-36(2,3)47(4,5)45-31-27-32(44-34-22-12-14-24-42-34)35(29(31)19-10-7-15-26-46(37,38)39)30(43-33-21-11-13-23-41-33)20-16-25-40-28-17-8-6-9-18-28/h6,8-9,17-18,20,29,31-35H,10-14,16,19,21-27H2,1-5H3,(H,37,38,39)/t29-,31-,32+,33?,34?,35-/m1/s1
InChIKeyCRGQBZRRBZZUSX-GZSDTONKSA-N
MW692.99 g/mol
LogP7.49
Rot. Bonds14

About 5-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]pent-2-yne-1-sulfonic acid

5-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]pent-2-yne-1-sulfonic acid (PubChem CID 57053137) has the molecular formula C36H56O9SSi and a molecular weight of 692.99 g/mol. Its IUPAC name is 5-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]pent-2-yne-1-sulfonic acid.

Molecular Properties

Compound Name5-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]pent-2-yne-1-sulfonic acid
PubChem CID57053137
Molecular FormulaC36H56O9SSi
Molecular Weight692.99 g/mol
Exact Mass692.34
IUPAC Name5-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]pent-2-yne-1-sulfonic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](OC2CCCCO2)[C@@H](C(=CCCOc2ccccc2)OC2CCCCO2)[C@@H]1CCC#CCS(=O)(=O)O
InChIInChI=1S/C36H56O9SSi/c1-36(2,3)47(4,5)45-31-27-32(44-34-22-12-14-24-42-34)35(29(31)19-10-7-15-26-46(37,38)39)30(43-33-21-11-13-23-41-33)20-16-25-40-28-17-8-6-9-18-28/h6,8-9,17-18,20,29,31-35H,10-14,16,19,21-27H2,1-5H3,(H,37,38,39)/t29-,31-,32+,33?,34?,35-/m1/s1
InChIKeyCRGQBZRRBZZUSX-GZSDTONKSA-N
XLogP7.49
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.99
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]pent-2-yne-1-sulfonic acid?
The IUPAC name of 5-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]pent-2-yne-1-sulfonic acid (CID 57053137) is 5-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]pent-2-yne-1-sulfonic acid.
What is the SMILES notation for 5-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]pent-2-yne-1-sulfonic acid?
The canonical SMILES for 5-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]pent-2-yne-1-sulfonic acid is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](OC2CCCCO2)[C@@H](C(=CCCOc2ccccc2)OC2CCCCO2)[C@@H]1CCC#CCS(=O)(=O)O.
What is the InChIKey of 5-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]pent-2-yne-1-sulfonic acid?
The InChIKey is CRGQBZRRBZZUSX-GZSDTONKSA-N. The full InChI is InChI=1S/C36H56O9SSi/c1-36(2,3)47(4,5)45-31-27-32(44-34-22-12-14-24-42-34)35(29(31)19-10-7-15-26-46(37,38)39)30(43-33-21-11-13-23-41-33)20-16-25-40-28-17-8-6-9-18-28/h6,8-9,17-18,20,29,31-35H,10-14,16,19,21-27H2,1-5H3,(H,37,38,39)/t29-,31-,32+,33?,34?,35-/m1/s1.
What are the key properties of 5-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]pent-2-yne-1-sulfonic acid?
5-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]pent-2-yne-1-sulfonic acid has a molecular weight of 692.99 g/mol, XLogP of 7.49, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]pent-2-yne-1-sulfonic acid is sourced from PubChem (CID 57053137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).