1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-yl]-3,3-dimethyl-6-tri(propan-2-yl)silyloxyhexan-2-one

C50H86O5Si3 — CID 11040191

IUPAC1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-yl]-3,3-dimethyl-6-tri(propan-2-yl)silyloxyhexan-2-one
SMILESCC(C)[Si](OCCCC(C)(C)C(=O)C[C@@H]1C/C(=C/CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)O1)(C(C)C)C(C)C
InChIInChI=1S/C50H86O5Si3/c1-37(2)56(38(3)4,39(5)6)52-31-24-30-50(16,17)48(51)35-44-33-43(34-45(55-44)36-54-57(40(7)8,41(9)10)42(11)12)29-32-53-58(49(13,14)15,46-25-20-18-21-26-46)47-27-22-19-23-28-47/h18-23,25-29,37-42,44-45H,24,30-36H2,1-17H3/b43-29-/t44-,45+/m0/s1
InChIKeyZZKPIWZEWUKHCG-CJDQAIDESA-N
MW851.49 g/mol
LogP13.19
Rot. Bonds22

About 1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-yl]-3,3-dimethyl-6-tri(propan-2-yl)silyloxyhexan-2-one

1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-yl]-3,3-dimethyl-6-tri(propan-2-yl)silyloxyhexan-2-one (PubChem CID 11040191) has the molecular formula C50H86O5Si3 and a molecular weight of 851.49 g/mol. Its IUPAC name is 1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-yl]-3,3-dimethyl-6-tri(propan-2-yl)silyloxyhexan-2-one.

Molecular Properties

Compound Name1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-yl]-3,3-dimethyl-6-tri(propan-2-yl)silyloxyhexan-2-one
PubChem CID11040191
Molecular FormulaC50H86O5Si3
Molecular Weight851.49 g/mol
Exact Mass850.58
IUPAC Name1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-yl]-3,3-dimethyl-6-tri(propan-2-yl)silyloxyhexan-2-one
SMILESCC(C)[Si](OCCCC(C)(C)C(=O)C[C@@H]1C/C(=C/CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)O1)(C(C)C)C(C)C
InChIInChI=1S/C50H86O5Si3/c1-37(2)56(38(3)4,39(5)6)52-31-24-30-50(16,17)48(51)35-44-33-43(34-45(55-44)36-54-57(40(7)8,41(9)10)42(11)12)29-32-53-58(49(13,14)15,46-25-20-18-21-26-46)47-27-22-19-23-28-47/h18-23,25-29,37-42,44-45H,24,30-36H2,1-17H3/b43-29-/t44-,45+/m0/s1
InChIKeyZZKPIWZEWUKHCG-CJDQAIDESA-N
XLogP13.19
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.49
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-yl]-3,3-dimethyl-6-tri(propan-2-yl)silyloxyhexan-2-one?
The IUPAC name of 1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-yl]-3,3-dimethyl-6-tri(propan-2-yl)silyloxyhexan-2-one (CID 11040191) is 1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-yl]-3,3-dimethyl-6-tri(propan-2-yl)silyloxyhexan-2-one.
What is the SMILES notation for 1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-yl]-3,3-dimethyl-6-tri(propan-2-yl)silyloxyhexan-2-one?
The canonical SMILES for 1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-yl]-3,3-dimethyl-6-tri(propan-2-yl)silyloxyhexan-2-one is CC(C)[Si](OCCCC(C)(C)C(=O)C[C@@H]1C/C(=C/CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)O1)(C(C)C)C(C)C.
What is the InChIKey of 1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-yl]-3,3-dimethyl-6-tri(propan-2-yl)silyloxyhexan-2-one?
The InChIKey is ZZKPIWZEWUKHCG-CJDQAIDESA-N. The full InChI is InChI=1S/C50H86O5Si3/c1-37(2)56(38(3)4,39(5)6)52-31-24-30-50(16,17)48(51)35-44-33-43(34-45(55-44)36-54-57(40(7)8,41(9)10)42(11)12)29-32-53-58(49(13,14)15,46-25-20-18-21-26-46)47-27-22-19-23-28-47/h18-23,25-29,37-42,44-45H,24,30-36H2,1-17H3/b43-29-/t44-,45+/m0/s1.
What are the key properties of 1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-yl]-3,3-dimethyl-6-tri(propan-2-yl)silyloxyhexan-2-one?
1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-yl]-3,3-dimethyl-6-tri(propan-2-yl)silyloxyhexan-2-one has a molecular weight of 851.49 g/mol, XLogP of 13.19, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-yl]-3,3-dimethyl-6-tri(propan-2-yl)silyloxyhexan-2-one is sourced from PubChem (CID 11040191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).