(E,2S,8Z,10R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-10,11-dihydroxy-3,3-dimethyl-2-phenylmethoxyundec-5-en-4-one

C52H78O8Si2 — CID 101395986

IUPAC(E,2S,8Z,10R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-10,11-dihydroxy-3,3-dimethyl-2-phenylmethoxyundec-5-en-4-one
SMILESCC1(C)O[C@@H](C[C@H](OCc2ccccc2)C(C)(C)C(=O)/C=C/C/C(=C/CO[Si](C)(C)C(C)(C)C)C[C@@H](O)CO)C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C52H78O8Si2/c1-49(2,3)61(11,12)57-33-31-40(35-42(54)38-53)25-22-30-47(55)51(7,8)48(56-39-41-23-16-13-17-24-41)37-44-36-43(59-52(9,10)60-44)32-34-58-62(50(4,5)6,45-26-18-14-19-27-45)46-28-20-15-21-29-46/h13-24,26-31,42-44,48,53-54H,25,32-39H2,1-12H3/b30-22+,40-31-/t42-,43+,44-,48+/m1/s1
InChIKeySONAXIKJWZERPD-ISIQNTPUSA-N
MW887.36 g/mol
LogP10.07
Rot. Bonds22

About (E,2S,8Z,10R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-10,11-dihydroxy-3,3-dimethyl-2-phenylmethoxyundec-5-en-4-one

(E,2S,8Z,10R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-10,11-dihydroxy-3,3-dimethyl-2-phenylmethoxyundec-5-en-4-one (PubChem CID 101395986) has the molecular formula C52H78O8Si2 and a molecular weight of 887.36 g/mol. Its IUPAC name is (E,2S,8Z,10R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-10,11-dihydroxy-3,3-dimethyl-2-phenylmethoxyundec-5-en-4-one.

Molecular Properties

Compound Name(E,2S,8Z,10R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-10,11-dihydroxy-3,3-dimethyl-2-phenylmethoxyundec-5-en-4-one
PubChem CID101395986
Molecular FormulaC52H78O8Si2
Molecular Weight887.36 g/mol
Exact Mass886.52
IUPAC Name(E,2S,8Z,10R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-10,11-dihydroxy-3,3-dimethyl-2-phenylmethoxyundec-5-en-4-one
SMILESCC1(C)O[C@@H](C[C@H](OCc2ccccc2)C(C)(C)C(=O)/C=C/C/C(=C/CO[Si](C)(C)C(C)(C)C)C[C@@H](O)CO)C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C52H78O8Si2/c1-49(2,3)61(11,12)57-33-31-40(35-42(54)38-53)25-22-30-47(55)51(7,8)48(56-39-41-23-16-13-17-24-41)37-44-36-43(59-52(9,10)60-44)32-34-58-62(50(4,5)6,45-26-18-14-19-27-45)46-28-20-15-21-29-46/h13-24,26-31,42-44,48,53-54H,25,32-39H2,1-12H3/b30-22+,40-31-/t42-,43+,44-,48+/m1/s1
InChIKeySONAXIKJWZERPD-ISIQNTPUSA-N
XLogP10.07
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.36
LogP ≤ 510.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S,8Z,10R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-10,11-dihydroxy-3,3-dimethyl-2-phenylmethoxyundec-5-en-4-one?
The IUPAC name of (E,2S,8Z,10R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-10,11-dihydroxy-3,3-dimethyl-2-phenylmethoxyundec-5-en-4-one (CID 101395986) is (E,2S,8Z,10R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-10,11-dihydroxy-3,3-dimethyl-2-phenylmethoxyundec-5-en-4-one.
What is the SMILES notation for (E,2S,8Z,10R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-10,11-dihydroxy-3,3-dimethyl-2-phenylmethoxyundec-5-en-4-one?
The canonical SMILES for (E,2S,8Z,10R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-10,11-dihydroxy-3,3-dimethyl-2-phenylmethoxyundec-5-en-4-one is CC1(C)O[C@@H](C[C@H](OCc2ccccc2)C(C)(C)C(=O)/C=C/C/C(=C/CO[Si](C)(C)C(C)(C)C)C[C@@H](O)CO)C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of (E,2S,8Z,10R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-10,11-dihydroxy-3,3-dimethyl-2-phenylmethoxyundec-5-en-4-one?
The InChIKey is SONAXIKJWZERPD-ISIQNTPUSA-N. The full InChI is InChI=1S/C52H78O8Si2/c1-49(2,3)61(11,12)57-33-31-40(35-42(54)38-53)25-22-30-47(55)51(7,8)48(56-39-41-23-16-13-17-24-41)37-44-36-43(59-52(9,10)60-44)32-34-58-62(50(4,5)6,45-26-18-14-19-27-45)46-28-20-15-21-29-46/h13-24,26-31,42-44,48,53-54H,25,32-39H2,1-12H3/b30-22+,40-31-/t42-,43+,44-,48+/m1/s1.
What are the key properties of (E,2S,8Z,10R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-10,11-dihydroxy-3,3-dimethyl-2-phenylmethoxyundec-5-en-4-one?
(E,2S,8Z,10R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-10,11-dihydroxy-3,3-dimethyl-2-phenylmethoxyundec-5-en-4-one has a molecular weight of 887.36 g/mol, XLogP of 10.07, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,8Z,10R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-10,11-dihydroxy-3,3-dimethyl-2-phenylmethoxyundec-5-en-4-one is sourced from PubChem (CID 101395986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).