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

C65H126O9SSi3 — CID 139831258

IUPAC[2-[(Z)-octadec-9-enoyl]oxy-3-[(3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(3-deuterio-2-sulfanylidenepropyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
SMILES[2H]CC(=S)C[C@H]1OC(OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)[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
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/i3D
InChIKeyNFQIZGVHMMJUHD-VPMZOJARSA-N
MW1169.05 g/mol
LogP20.21
Rot. Bonds45

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

[2-[(Z)-octadec-9-enoyl]oxy-3-[(3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(3-deuterio-2-sulfanylidenepropyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 139831258) has the molecular formula C65H126O9SSi3 and a molecular weight of 1169.05 g/mol. Its IUPAC name is [2-[(Z)-octadec-9-enoyl]oxy-3-[(3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(3-deuterio-2-sulfanylidenepropyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[2-[(Z)-octadec-9-enoyl]oxy-3-[(3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(3-deuterio-2-sulfanylidenepropyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
PubChem CID139831258
Molecular FormulaC65H126O9SSi3
Molecular Weight1169.05 g/mol
Exact Mass1167.85
IUPAC Name[2-[(Z)-octadec-9-enoyl]oxy-3-[(3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(3-deuterio-2-sulfanylidenepropyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
SMILES[2H]CC(=S)C[C@H]1OC(OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)[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
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/i3D
InChIKeyNFQIZGVHMMJUHD-VPMZOJARSA-N
XLogP20.21
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds45
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001169.05
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'}

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-octadec-9-enoyl]oxy-3-[(3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(3-deuterio-2-sulfanylidenepropyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [2-[(Z)-octadec-9-enoyl]oxy-3-[(3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(3-deuterio-2-sulfanylidenepropyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate (CID 139831258) is [2-[(Z)-octadec-9-enoyl]oxy-3-[(3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(3-deuterio-2-sulfanylidenepropyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [2-[(Z)-octadec-9-enoyl]oxy-3-[(3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(3-deuterio-2-sulfanylidenepropyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [2-[(Z)-octadec-9-enoyl]oxy-3-[(3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(3-deuterio-2-sulfanylidenepropyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate is [2H]CC(=S)C[C@H]1OC(OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)[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.
What is the InChIKey of [2-[(Z)-octadec-9-enoyl]oxy-3-[(3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(3-deuterio-2-sulfanylidenepropyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate?
The InChIKey is NFQIZGVHMMJUHD-VPMZOJARSA-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/i3D.
What are the key properties of [2-[(Z)-octadec-9-enoyl]oxy-3-[(3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(3-deuterio-2-sulfanylidenepropyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate?
[2-[(Z)-octadec-9-enoyl]oxy-3-[(3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(3-deuterio-2-sulfanylidenepropyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 1169.05 g/mol, XLogP of 20.21, 45 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-[(3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(3-deuterio-2-sulfanylidenepropyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 139831258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).