methyl (E,5S)-5-[(4S,5R,6R)-2,2-ditert-butyl-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]hex-3-enoate

C38H60O5Si2 — CID 101042343

IUPACmethyl (E,5S)-5-[(4S,5R,6R)-2,2-ditert-butyl-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]hex-3-enoate
SMILESCOC(=O)C/C=C/[C@H](C)[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@H]([C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C38H60O5Si2/c1-28(21-20-26-33(39)40-13)34-30(3)35(43-45(42-34,37(7,8)9)38(10,11)12)29(2)27-41-44(36(4,5)6,31-22-16-14-17-23-31)32-24-18-15-19-25-32/h14-25,28-30,34-35H,26-27H2,1-13H3/b21-20+/t28-,29+,30+,34-,35+/m0/s1
InChIKeyMAEUDJDPXKPBDO-OVQAFDNVSA-N
MW653.07 g/mol
LogP8.42
Rot. Bonds10

About methyl (E,5S)-5-[(4S,5R,6R)-2,2-ditert-butyl-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]hex-3-enoate

methyl (E,5S)-5-[(4S,5R,6R)-2,2-ditert-butyl-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]hex-3-enoate (PubChem CID 101042343) has the molecular formula C38H60O5Si2 and a molecular weight of 653.07 g/mol. Its IUPAC name is methyl (E,5S)-5-[(4S,5R,6R)-2,2-ditert-butyl-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]hex-3-enoate.

Molecular Properties

Compound Namemethyl (E,5S)-5-[(4S,5R,6R)-2,2-ditert-butyl-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]hex-3-enoate
PubChem CID101042343
Molecular FormulaC38H60O5Si2
Molecular Weight653.07 g/mol
Exact Mass652.40
IUPAC Namemethyl (E,5S)-5-[(4S,5R,6R)-2,2-ditert-butyl-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]hex-3-enoate
SMILESCOC(=O)C/C=C/[C@H](C)[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@H]([C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C38H60O5Si2/c1-28(21-20-26-33(39)40-13)34-30(3)35(43-45(42-34,37(7,8)9)38(10,11)12)29(2)27-41-44(36(4,5)6,31-22-16-14-17-23-31)32-24-18-15-19-25-32/h14-25,28-30,34-35H,26-27H2,1-13H3/b21-20+/t28-,29+,30+,34-,35+/m0/s1
InChIKeyMAEUDJDPXKPBDO-OVQAFDNVSA-N
XLogP8.42
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.07
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E,5S)-5-[(4S,5R,6R)-2,2-ditert-butyl-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]hex-3-enoate with MolForge

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Related Compounds

methyl (4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxypentanoate
CID 11025490
methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate
CID 11749095
CID 101042348
CID 101042348
3-[tert-butyl(diphenyl)silyl]oxy-2-(methylamino)propanoic acid
CID 86196394
(4R,5R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-6-methylidene-1,3-dioxan-2-one
CID 10598435
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-1-ol
CID 11771817
5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-3-oxopentanoic acid
CID 22100308
[(2R,4S)-4-[(2S,5S,6R)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyloxan-2-yl]-3-oxopentan-2-yl] benzoate
CID 11307928
[1-[tert-butyl(diphenyl)silyl]oxypropan-2-ylamino]methanol
CID 21062594
methyl 12-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]dodecanoate
CID 10256822
N-[1-[tert-butyl(diphenyl)silyl]oxy-3-methylbutan-2-yl]-4-chlorobenzamide
CID 11134602
methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate
CID 58905605

Frequently Asked Questions

What is the IUPAC name of methyl (E,5S)-5-[(4S,5R,6R)-2,2-ditert-butyl-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]hex-3-enoate?
The IUPAC name of methyl (E,5S)-5-[(4S,5R,6R)-2,2-ditert-butyl-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]hex-3-enoate (CID 101042343) is methyl (E,5S)-5-[(4S,5R,6R)-2,2-ditert-butyl-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]hex-3-enoate.
What is the SMILES notation for methyl (E,5S)-5-[(4S,5R,6R)-2,2-ditert-butyl-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]hex-3-enoate?
The canonical SMILES for methyl (E,5S)-5-[(4S,5R,6R)-2,2-ditert-butyl-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]hex-3-enoate is COC(=O)C/C=C/[C@H](C)[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@H]([C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1C.
What is the InChIKey of methyl (E,5S)-5-[(4S,5R,6R)-2,2-ditert-butyl-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]hex-3-enoate?
The InChIKey is MAEUDJDPXKPBDO-OVQAFDNVSA-N. The full InChI is InChI=1S/C38H60O5Si2/c1-28(21-20-26-33(39)40-13)34-30(3)35(43-45(42-34,37(7,8)9)38(10,11)12)29(2)27-41-44(36(4,5)6,31-22-16-14-17-23-31)32-24-18-15-19-25-32/h14-25,28-30,34-35H,26-27H2,1-13H3/b21-20+/t28-,29+,30+,34-,35+/m0/s1.
What are the key properties of methyl (E,5S)-5-[(4S,5R,6R)-2,2-ditert-butyl-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]hex-3-enoate?
methyl (E,5S)-5-[(4S,5R,6R)-2,2-ditert-butyl-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]hex-3-enoate has a molecular weight of 653.07 g/mol, XLogP of 8.42, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S)-5-[(4S,5R,6R)-2,2-ditert-butyl-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]hex-3-enoate is sourced from PubChem (CID 101042343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).