[2-[(Z)-octadec-9-enoyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-sulfanylidenepropyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate

C65H126O9SSi3 — CID 172773157

IUPAC[2-[(Z)-octadec-9-enoyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-sulfanylidenepropyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO[C@H]1O[C@H](CC(C)=S)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C65H126O9SSi3/c1-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-57(66)68-52-55(70-58(67)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-2)53-69-62-61(74-78(17,18)65(10,11)12)60(73-77(15,16)64(7,8)9)59(56(71-62)51-54(3)75)72-76(13,14)63(4,5)6/h33-36,55-56,59-62H,19-32,37-53H2,1-18H3/b35-33-,36-34-/t55?,56-,59-,60+,61-,62+/m1/s1
InChIKeyNFQIZGVHMMJUHD-GSILUDGLSA-N
MW1168.04 g/mol
LogP20.21
Rot. Bonds44

About [2-[(Z)-octadec-9-enoyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-sulfanylidenepropyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate

[2-[(Z)-octadec-9-enoyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-sulfanylidenepropyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 172773157) has the molecular formula C65H126O9SSi3 and a molecular weight of 1168.04 g/mol. Its IUPAC name is [2-[(Z)-octadec-9-enoyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-sulfanylidenepropyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[2-[(Z)-octadec-9-enoyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-sulfanylidenepropyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
PubChem CID172773157
Molecular FormulaC65H126O9SSi3
Molecular Weight1168.04 g/mol
Exact Mass1166.84
IUPAC Name[2-[(Z)-octadec-9-enoyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-sulfanylidenepropyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO[C@H]1O[C@H](CC(C)=S)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C65H126O9SSi3/c1-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-57(66)68-52-55(70-58(67)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-2)53-69-62-61(74-78(17,18)65(10,11)12)60(73-77(15,16)64(7,8)9)59(56(71-62)51-54(3)75)72-76(13,14)63(4,5)6/h33-36,55-56,59-62H,19-32,37-53H2,1-18H3/b35-33-,36-34-/t55?,56-,59-,60+,61-,62+/m1/s1
InChIKeyNFQIZGVHMMJUHD-GSILUDGLSA-N
XLogP20.21
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds44
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001168.04
LogP ≤ 520.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-octadec-9-enoyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-sulfanylidenepropyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [2-[(Z)-octadec-9-enoyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-sulfanylidenepropyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate (CID 172773157) is [2-[(Z)-octadec-9-enoyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-sulfanylidenepropyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [2-[(Z)-octadec-9-enoyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-sulfanylidenepropyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [2-[(Z)-octadec-9-enoyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-sulfanylidenepropyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO[C@H]1O[C@H](CC(C)=S)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [2-[(Z)-octadec-9-enoyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-sulfanylidenepropyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate?
The InChIKey is NFQIZGVHMMJUHD-GSILUDGLSA-N. The full InChI is InChI=1S/C65H126O9SSi3/c1-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-57(66)68-52-55(70-58(67)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-2)53-69-62-61(74-78(17,18)65(10,11)12)60(73-77(15,16)64(7,8)9)59(56(71-62)51-54(3)75)72-76(13,14)63(4,5)6/h33-36,55-56,59-62H,19-32,37-53H2,1-18H3/b35-33-,36-34-/t55?,56-,59-,60+,61-,62+/m1/s1.
What are the key properties of [2-[(Z)-octadec-9-enoyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-sulfanylidenepropyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate?
[2-[(Z)-octadec-9-enoyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-sulfanylidenepropyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 1168.04 g/mol, XLogP of 20.21, 44 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-octadec-9-enoyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-sulfanylidenepropyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 172773157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).