[(2S,3S,4E,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] octanoate

C36H68O9Si2 — CID 140607653

IUPAC[(2S,3S,4E,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](CC(CO[Si](CC)(CC)CC)O[Si](CC)(CC)CC)O[C@@]1(OC)C(C)(C)C=O
InChIInChI=1S/C36H68O9Si2/c1-12-19-20-21-22-23-32(38)43-34-29(25-33(39)40-10)24-30(44-36(34,41-11)35(8,9)28-37)26-31(45-47(16-5,17-6)18-7)27-42-46(13-2,14-3)15-4/h25,28,30-31,34H,12-24,26-27H2,1-11H3/b29-25+/t30-,31?,34-,36+/m0/s1
InChIKeyIMULBBUDYJAAGJ-RQSLDALZSA-N
MW701.10 g/mol
LogP8.52
Rot. Bonds24

About [(2S,3S,4E,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] octanoate

[(2S,3S,4E,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] octanoate (PubChem CID 140607653) has the molecular formula C36H68O9Si2 and a molecular weight of 701.10 g/mol. Its IUPAC name is [(2S,3S,4E,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] octanoate.

Molecular Properties

Compound Name[(2S,3S,4E,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] octanoate
PubChem CID140607653
Molecular FormulaC36H68O9Si2
Molecular Weight701.10 g/mol
Exact Mass700.44
IUPAC Name[(2S,3S,4E,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](CC(CO[Si](CC)(CC)CC)O[Si](CC)(CC)CC)O[C@@]1(OC)C(C)(C)C=O
InChIInChI=1S/C36H68O9Si2/c1-12-19-20-21-22-23-32(38)43-34-29(25-33(39)40-10)24-30(44-36(34,41-11)35(8,9)28-37)26-31(45-47(16-5,17-6)18-7)27-42-46(13-2,14-3)15-4/h25,28,30-31,34H,12-24,26-27H2,1-11H3/b29-25+/t30-,31?,34-,36+/m0/s1
InChIKeyIMULBBUDYJAAGJ-RQSLDALZSA-N
XLogP8.52
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.10
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] octanoate?
The IUPAC name of [(2S,3S,4E,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] octanoate (CID 140607653) is [(2S,3S,4E,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] octanoate.
What is the SMILES notation for [(2S,3S,4E,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] octanoate?
The canonical SMILES for [(2S,3S,4E,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] octanoate is CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](CC(CO[Si](CC)(CC)CC)O[Si](CC)(CC)CC)O[C@@]1(OC)C(C)(C)C=O.
What is the InChIKey of [(2S,3S,4E,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] octanoate?
The InChIKey is IMULBBUDYJAAGJ-RQSLDALZSA-N. The full InChI is InChI=1S/C36H68O9Si2/c1-12-19-20-21-22-23-32(38)43-34-29(25-33(39)40-10)24-30(44-36(34,41-11)35(8,9)28-37)26-31(45-47(16-5,17-6)18-7)27-42-46(13-2,14-3)15-4/h25,28,30-31,34H,12-24,26-27H2,1-11H3/b29-25+/t30-,31?,34-,36+/m0/s1.
What are the key properties of [(2S,3S,4E,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] octanoate?
[(2S,3S,4E,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] octanoate has a molecular weight of 701.10 g/mol, XLogP of 8.52, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] octanoate is sourced from PubChem (CID 140607653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).