cis-(2S,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethyl-2-(hydroxymethyl)cyclohexan-1-one;methane;methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate

C55H84O8Si2 — CID 158622962

IUPACcis-(2S,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethyl-2-(hydroxymethyl)cyclohexan-1-one;methane;methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate
SMILESC.C.CC[C@@](O)(CO)C[C@@H](CCC(=O)OC)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CC[C@@]1(CO)C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCC1=O
InChIInChI=1S/C27H40O5Si.C26H36O3Si.2CH4/c1-6-27(30,21-28)19-22(17-18-25(29)31-5)20-32-33(26(2,3)4,23-13-9-7-10-14-23)24-15-11-8-12-16-24;1-5-26(20-27)18-21(16-17-24(26)28)19-29-30(25(2,3)4,22-12-8-6-9-13-22)23-14-10-7-11-15-23;;/h7-16,22,28,30H,6,17-21H2,1-5H3;6-15,21,27H,5,16-20H2,1-4H3;2*1H4/t22-,27+;21-,26+;;/m11../s1
InChIKeyHYFQTHCJAFWYRA-UZXBOWDDSA-N
MW929.44 g/mol
LogP9.25
Rot. Bonds19

About cis-(2S,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethyl-2-(hydroxymethyl)cyclohexan-1-one;methane;methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate

cis-(2S,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethyl-2-(hydroxymethyl)cyclohexan-1-one;methane;methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate (PubChem CID 158622962) has the molecular formula C55H84O8Si2 and a molecular weight of 929.44 g/mol. Its IUPAC name is cis-(2S,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethyl-2-(hydroxymethyl)cyclohexan-1-one;methane;methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate.

Molecular Properties

Compound Namecis-(2S,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethyl-2-(hydroxymethyl)cyclohexan-1-one;methane;methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate
PubChem CID158622962
Molecular FormulaC55H84O8Si2
Molecular Weight929.44 g/mol
Exact Mass928.57
IUPAC Namecis-(2S,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethyl-2-(hydroxymethyl)cyclohexan-1-one;methane;methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate
SMILESC.C.CC[C@@](O)(CO)C[C@@H](CCC(=O)OC)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CC[C@@]1(CO)C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCC1=O
InChIInChI=1S/C27H40O5Si.C26H36O3Si.2CH4/c1-6-27(30,21-28)19-22(17-18-25(29)31-5)20-32-33(26(2,3)4,23-13-9-7-10-14-23)24-15-11-8-12-16-24;1-5-26(20-27)18-21(16-17-24(26)28)19-29-30(25(2,3)4,22-12-8-6-9-13-22)23-14-10-7-11-15-23;;/h7-16,22,28,30H,6,17-21H2,1-5H3;6-15,21,27H,5,16-20H2,1-4H3;2*1H4/t22-,27+;21-,26+;;/m11../s1
InChIKeyHYFQTHCJAFWYRA-UZXBOWDDSA-N
XLogP9.25
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.44
LogP ≤ 59.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze cis-(2S,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethyl-2-(hydroxymethyl)cyclohexan-1-one;methane;methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate with MolForge

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Related Compounds

methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate
CID 58905605
methyl (4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxypentanoate
CID 11025490
methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate
CID 11749095
8-[tert-butyl(diphenyl)silyl]oxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]octan-2-one
CID 142754739
methyl 12-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methoxypropoxy]dodecanoate
CID 10257143
methyl 12-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]dodecanoate
CID 10256822
methyl (3S,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-5-iodohexanoate
CID 10816311
tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1,3-dioxolan-2-yl)butoxy]-diphenylsilane
CID 10439261
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-one
CID 14862243
methyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]butanoate
CID 53492893
[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl] methyl carbonate
CID 102238795
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539

Frequently Asked Questions

What is the IUPAC name of cis-(2S,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethyl-2-(hydroxymethyl)cyclohexan-1-one;methane;methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate?
The IUPAC name of cis-(2S,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethyl-2-(hydroxymethyl)cyclohexan-1-one;methane;methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate (CID 158622962) is cis-(2S,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethyl-2-(hydroxymethyl)cyclohexan-1-one;methane;methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate.
What is the SMILES notation for cis-(2S,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethyl-2-(hydroxymethyl)cyclohexan-1-one;methane;methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate?
The canonical SMILES for cis-(2S,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethyl-2-(hydroxymethyl)cyclohexan-1-one;methane;methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate is C.C.CC[C@@](O)(CO)C[C@@H](CCC(=O)OC)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CC[C@@]1(CO)C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCC1=O.
What is the InChIKey of cis-(2S,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethyl-2-(hydroxymethyl)cyclohexan-1-one;methane;methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate?
The InChIKey is HYFQTHCJAFWYRA-UZXBOWDDSA-N. The full InChI is InChI=1S/C27H40O5Si.C26H36O3Si.2CH4/c1-6-27(30,21-28)19-22(17-18-25(29)31-5)20-32-33(26(2,3)4,23-13-9-7-10-14-23)24-15-11-8-12-16-24;1-5-26(20-27)18-21(16-17-24(26)28)19-29-30(25(2,3)4,22-12-8-6-9-13-22)23-14-10-7-11-15-23;;/h7-16,22,28,30H,6,17-21H2,1-5H3;6-15,21,27H,5,16-20H2,1-4H3;2*1H4/t22-,27+;21-,26+;;/m11../s1.
What are the key properties of cis-(2S,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethyl-2-(hydroxymethyl)cyclohexan-1-one;methane;methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate?
cis-(2S,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethyl-2-(hydroxymethyl)cyclohexan-1-one;methane;methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate has a molecular weight of 929.44 g/mol, XLogP of 9.25, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethyl-2-(hydroxymethyl)cyclohexan-1-one;methane;methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate is sourced from PubChem (CID 158622962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).