5-[(1S,2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[(E)-3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]pent-2-yne-1-sulfonic acid

C37H58O9SSi — CID 18638546

IUPAC5-[(1S,2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[(E)-3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]pent-2-yne-1-sulfonic acid
SMILESC/C(=C(/CCOc1ccccc1)OC1CCCCO1)[C@H]1[C@H](CCC#CCS(=O)(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C37H58O9SSi/c1-28(31(44-34-20-12-14-23-42-34)22-25-41-29-17-9-7-10-18-29)36-30(19-11-8-16-26-47(38,39)40)32(46-48(5,6)37(2,3)4)27-33(36)45-35-21-13-15-24-43-35/h7,9-10,17-18,30,32-36H,11-15,19-27H2,1-6H3,(H,38,39,40)/b31-28+/t30-,32-,33+,34?,35?,36+/m1/s1
InChIKeyYLXKVKJKDGFKNE-BKXYBJDNSA-N
MW707.02 g/mol
LogP7.88
Rot. Bonds14

About 5-[(1S,2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[(E)-3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]pent-2-yne-1-sulfonic acid

5-[(1S,2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[(E)-3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]pent-2-yne-1-sulfonic acid (PubChem CID 18638546) has the molecular formula C37H58O9SSi and a molecular weight of 707.02 g/mol. Its IUPAC name is 5-[(1S,2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[(E)-3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]pent-2-yne-1-sulfonic acid.

Molecular Properties

Compound Name5-[(1S,2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[(E)-3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]pent-2-yne-1-sulfonic acid
PubChem CID18638546
Molecular FormulaC37H58O9SSi
Molecular Weight707.02 g/mol
Exact Mass706.36
IUPAC Name5-[(1S,2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[(E)-3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]pent-2-yne-1-sulfonic acid
SMILESC/C(=C(/CCOc1ccccc1)OC1CCCCO1)[C@H]1[C@H](CCC#CCS(=O)(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C37H58O9SSi/c1-28(31(44-34-20-12-14-23-42-34)22-25-41-29-17-9-7-10-18-29)36-30(19-11-8-16-26-47(38,39)40)32(46-48(5,6)37(2,3)4)27-33(36)45-35-21-13-15-24-43-35/h7,9-10,17-18,30,32-36H,11-15,19-27H2,1-6H3,(H,38,39,40)/b31-28+/t30-,32-,33+,34?,35?,36+/m1/s1
InChIKeyYLXKVKJKDGFKNE-BKXYBJDNSA-N
XLogP7.88
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.02
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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,2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[(E)-3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]pent-2-yne-1-sulfonic acid?
The IUPAC name of 5-[(1S,2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[(E)-3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]pent-2-yne-1-sulfonic acid (CID 18638546) is 5-[(1S,2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[(E)-3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]pent-2-yne-1-sulfonic acid.
What is the SMILES notation for 5-[(1S,2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[(E)-3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]pent-2-yne-1-sulfonic acid?
The canonical SMILES for 5-[(1S,2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[(E)-3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]pent-2-yne-1-sulfonic acid is C/C(=C(/CCOc1ccccc1)OC1CCCCO1)[C@H]1[C@H](CCC#CCS(=O)(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1OC1CCCCO1.
What is the InChIKey of 5-[(1S,2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[(E)-3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]pent-2-yne-1-sulfonic acid?
The InChIKey is YLXKVKJKDGFKNE-BKXYBJDNSA-N. The full InChI is InChI=1S/C37H58O9SSi/c1-28(31(44-34-20-12-14-23-42-34)22-25-41-29-17-9-7-10-18-29)36-30(19-11-8-16-26-47(38,39)40)32(46-48(5,6)37(2,3)4)27-33(36)45-35-21-13-15-24-43-35/h7,9-10,17-18,30,32-36H,11-15,19-27H2,1-6H3,(H,38,39,40)/b31-28+/t30-,32-,33+,34?,35?,36+/m1/s1.
What are the key properties of 5-[(1S,2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[(E)-3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]pent-2-yne-1-sulfonic acid?
5-[(1S,2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[(E)-3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]pent-2-yne-1-sulfonic acid has a molecular weight of 707.02 g/mol, XLogP of 7.88, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[(E)-3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]pent-2-yne-1-sulfonic acid is sourced from PubChem (CID 18638546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).