[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[[(Z)-octadec-9-enoyl]oxymethyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl (Z)-octadec-9-enoate

C66H134O13Si6 — CID 53475092

IUPAC[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[[(Z)-octadec-9-enoyl]oxymethyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C
InChIInChI=1S/C66H134O13Si6/c1-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-57(67)69-53-55-59(74-80(3,4)5)61(76-82(9,10)11)63(78-84(15,16)17)65(71-55)73-66-64(79-85(18,19)20)62(77-83(12,13)14)60(75-81(6,7)8)56(72-66)54-70-58(68)52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-2/h35-38,55-56,59-66H,21-34,39-54H2,1-20H3/b37-35-,38-36-/t55-,56-,59-,60-,61+,62+,63-,64-,65-,66-/m1/s1
InChIKeyQTZSONQYBQDONQ-RBHOFPMZSA-N
MW1304.30 g/mol
LogP18.93
Rot. Bonds48

About [(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[[(Z)-octadec-9-enoyl]oxymethyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl (Z)-octadec-9-enoate

[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[[(Z)-octadec-9-enoyl]oxymethyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl (Z)-octadec-9-enoate (PubChem CID 53475092) has the molecular formula C66H134O13Si6 and a molecular weight of 1304.30 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[[(Z)-octadec-9-enoyl]oxymethyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[[(Z)-octadec-9-enoyl]oxymethyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl (Z)-octadec-9-enoate
PubChem CID53475092
Molecular FormulaC66H134O13Si6
Molecular Weight1304.30 g/mol
Exact Mass1302.84
IUPAC Name[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[[(Z)-octadec-9-enoyl]oxymethyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C
InChIInChI=1S/C66H134O13Si6/c1-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-57(67)69-53-55-59(74-80(3,4)5)61(76-82(9,10)11)63(78-84(15,16)17)65(71-55)73-66-64(79-85(18,19)20)62(77-83(12,13)14)60(75-81(6,7)8)56(72-66)54-70-58(68)52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-2/h35-38,55-56,59-66H,21-34,39-54H2,1-20H3/b37-35-,38-36-/t55-,56-,59-,60-,61+,62+,63-,64-,65-,66-/m1/s1
InChIKeyQTZSONQYBQDONQ-RBHOFPMZSA-N
XLogP18.93
TPSA135.67 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds48
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001304.30
LogP ≤ 518.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[[(Z)-octadec-9-enoyl]oxymethyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl (Z)-octadec-9-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[[(Z)-octadec-9-enoyl]oxymethyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl (Z)-octadec-9-enoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[[(Z)-octadec-9-enoyl]oxymethyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl (Z)-octadec-9-enoate (CID 53475092) is [(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[[(Z)-octadec-9-enoyl]oxymethyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl (Z)-octadec-9-enoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[[(Z)-octadec-9-enoyl]oxymethyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl (Z)-octadec-9-enoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[[(Z)-octadec-9-enoyl]oxymethyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[[(Z)-octadec-9-enoyl]oxymethyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl (Z)-octadec-9-enoate?
The InChIKey is QTZSONQYBQDONQ-RBHOFPMZSA-N. The full InChI is InChI=1S/C66H134O13Si6/c1-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-57(67)69-53-55-59(74-80(3,4)5)61(76-82(9,10)11)63(78-84(15,16)17)65(71-55)73-66-64(79-85(18,19)20)62(77-83(12,13)14)60(75-81(6,7)8)56(72-66)54-70-58(68)52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-2/h35-38,55-56,59-66H,21-34,39-54H2,1-20H3/b37-35-,38-36-/t55-,56-,59-,60-,61+,62+,63-,64-,65-,66-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[[(Z)-octadec-9-enoyl]oxymethyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl (Z)-octadec-9-enoate?
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[[(Z)-octadec-9-enoyl]oxymethyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl (Z)-octadec-9-enoate has a molecular weight of 1304.30 g/mol, XLogP of 18.93, 48 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[[(Z)-octadec-9-enoyl]oxymethyl]-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]oxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl (Z)-octadec-9-enoate is sourced from PubChem (CID 53475092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).