[2-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-hydroxyethyl] 2-fluoro-6-hydroxyhexanoate

C37H67FO9Si — CID 172836774

IUPAC[2-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-hydroxyethyl] 2-fluoro-6-hydroxyhexanoate
SMILESCCCCCC(/C=C/[C@@H]1[C@@H](CC(O)OC(=O)C(F)CCCCO)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H67FO9Si/c1-7-8-9-16-27(47-48(5,6)37(2,3)4)20-21-28-29(25-33(40)46-36(41)30(38)17-10-13-22-39)32(45-35-19-12-15-24-43-35)26-31(28)44-34-18-11-14-23-42-34/h20-21,27-35,39-40H,7-19,22-26H2,1-6H3/b21-20+/t27?,28-,29-,30?,31-,32+,33?,34?,35?/m1/s1
InChIKeyWGGBMWJJKGFZAP-CULGGLEGSA-N
MW703.02 g/mol
LogP7.73
Rot. Bonds20

About [2-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-hydroxyethyl] 2-fluoro-6-hydroxyhexanoate

[2-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-hydroxyethyl] 2-fluoro-6-hydroxyhexanoate (PubChem CID 172836774) has the molecular formula C37H67FO9Si and a molecular weight of 703.02 g/mol. Its IUPAC name is [2-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-hydroxyethyl] 2-fluoro-6-hydroxyhexanoate.

Molecular Properties

Compound Name[2-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-hydroxyethyl] 2-fluoro-6-hydroxyhexanoate
PubChem CID172836774
Molecular FormulaC37H67FO9Si
Molecular Weight703.02 g/mol
Exact Mass702.45
IUPAC Name[2-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-hydroxyethyl] 2-fluoro-6-hydroxyhexanoate
SMILESCCCCCC(/C=C/[C@@H]1[C@@H](CC(O)OC(=O)C(F)CCCCO)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H67FO9Si/c1-7-8-9-16-27(47-48(5,6)37(2,3)4)20-21-28-29(25-33(40)46-36(41)30(38)17-10-13-22-39)32(45-35-19-12-15-24-43-35)26-31(28)44-34-18-11-14-23-42-34/h20-21,27-35,39-40H,7-19,22-26H2,1-6H3/b21-20+/t27?,28-,29-,30?,31-,32+,33?,34?,35?/m1/s1
InChIKeyWGGBMWJJKGFZAP-CULGGLEGSA-N
XLogP7.73
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.02
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-hydroxyethyl] 2-fluoro-6-hydroxyhexanoate?
The IUPAC name of [2-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-hydroxyethyl] 2-fluoro-6-hydroxyhexanoate (CID 172836774) is [2-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-hydroxyethyl] 2-fluoro-6-hydroxyhexanoate.
What is the SMILES notation for [2-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-hydroxyethyl] 2-fluoro-6-hydroxyhexanoate?
The canonical SMILES for [2-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-hydroxyethyl] 2-fluoro-6-hydroxyhexanoate is CCCCCC(/C=C/[C@@H]1[C@@H](CC(O)OC(=O)C(F)CCCCO)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [2-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-hydroxyethyl] 2-fluoro-6-hydroxyhexanoate?
The InChIKey is WGGBMWJJKGFZAP-CULGGLEGSA-N. The full InChI is InChI=1S/C37H67FO9Si/c1-7-8-9-16-27(47-48(5,6)37(2,3)4)20-21-28-29(25-33(40)46-36(41)30(38)17-10-13-22-39)32(45-35-19-12-15-24-43-35)26-31(28)44-34-18-11-14-23-42-34/h20-21,27-35,39-40H,7-19,22-26H2,1-6H3/b21-20+/t27?,28-,29-,30?,31-,32+,33?,34?,35?/m1/s1.
What are the key properties of [2-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-hydroxyethyl] 2-fluoro-6-hydroxyhexanoate?
[2-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-hydroxyethyl] 2-fluoro-6-hydroxyhexanoate has a molecular weight of 703.02 g/mol, XLogP of 7.73, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,2R,3R,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-hydroxyethyl] 2-fluoro-6-hydroxyhexanoate is sourced from PubChem (CID 172836774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).