[(2R,3S)-3-methyloct-6-yn-2-yl] (E,4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4-triethylsilyloxydec-2-en-8-ynoate

C32H58O4Si2 — CID 122375846

IUPAC[(2R,3S)-3-methyloct-6-yn-2-yl] (E,4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4-triethylsilyloxydec-2-en-8-ynoate
SMILESCC#CCC[C@H](C)[C@@H](C)OC(=O)/C=C/[C@@](C)(CC[C@@H](C#CC)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C32H58O4Si2/c1-14-19-20-22-27(6)28(7)34-30(33)24-26-32(11,36-38(16-3,17-4)18-5)25-23-29(21-15-2)35-37(12,13)31(8,9)10/h24,26-29H,16-18,20,22-23,25H2,1-13H3/b26-24+/t27-,28+,29+,32+/m0/s1
InChIKeyCHVGVPZNJIVWHQ-NCGHNODESA-N
MW562.98 g/mol
LogP8.89
Rot. Bonds16

About [(2R,3S)-3-methyloct-6-yn-2-yl] (E,4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4-triethylsilyloxydec-2-en-8-ynoate

[(2R,3S)-3-methyloct-6-yn-2-yl] (E,4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4-triethylsilyloxydec-2-en-8-ynoate (PubChem CID 122375846) has the molecular formula C32H58O4Si2 and a molecular weight of 562.98 g/mol. Its IUPAC name is [(2R,3S)-3-methyloct-6-yn-2-yl] (E,4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4-triethylsilyloxydec-2-en-8-ynoate.

Molecular Properties

Compound Name[(2R,3S)-3-methyloct-6-yn-2-yl] (E,4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4-triethylsilyloxydec-2-en-8-ynoate
PubChem CID122375846
Molecular FormulaC32H58O4Si2
Molecular Weight562.98 g/mol
Exact Mass562.39
IUPAC Name[(2R,3S)-3-methyloct-6-yn-2-yl] (E,4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4-triethylsilyloxydec-2-en-8-ynoate
SMILESCC#CCC[C@H](C)[C@@H](C)OC(=O)/C=C/[C@@](C)(CC[C@@H](C#CC)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C32H58O4Si2/c1-14-19-20-22-27(6)28(7)34-30(33)24-26-32(11,36-38(16-3,17-4)18-5)25-23-29(21-15-2)35-37(12,13)31(8,9)10/h24,26-29H,16-18,20,22-23,25H2,1-13H3/b26-24+/t27-,28+,29+,32+/m0/s1
InChIKeyCHVGVPZNJIVWHQ-NCGHNODESA-N
XLogP8.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.98
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate
CID 11259620
methyl (Z,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-ethenylundec-2-en-10-ynoate
CID 53348233
ethyl (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenoate
CID 72701906
(3E,5R,8S,13S,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5,13,14-trimethyl-5-triethylsilyloxy-1-oxacyclotetradec-3-en-9-yn-2-one
CID 122375848
methyl (Z,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-ethenylundec-2-en-10-ynoate
CID 135073498
(E,4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4-triethylsilyloxydec-2-en-8-ynoic acid
CID 176425447
methyl (2Z,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate
CID 177448571
methyl (2E,5S,6R,7R,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate
CID 60088516
methyl (5S,6R,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate
CID 91374446
Butyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-en-8-ynoate
CID 140212054
tert-butyl (E,5S,6R)-6-methyl-5,7-bis(triethylsilyloxy)hept-2-enoate
CID 141524577
methyl (2E,5R,6R,7R,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate
CID 145782111

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-methyloct-6-yn-2-yl] (E,4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4-triethylsilyloxydec-2-en-8-ynoate?
The IUPAC name of [(2R,3S)-3-methyloct-6-yn-2-yl] (E,4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4-triethylsilyloxydec-2-en-8-ynoate (CID 122375846) is [(2R,3S)-3-methyloct-6-yn-2-yl] (E,4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4-triethylsilyloxydec-2-en-8-ynoate.
What is the SMILES notation for [(2R,3S)-3-methyloct-6-yn-2-yl] (E,4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4-triethylsilyloxydec-2-en-8-ynoate?
The canonical SMILES for [(2R,3S)-3-methyloct-6-yn-2-yl] (E,4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4-triethylsilyloxydec-2-en-8-ynoate is CC#CCC[C@H](C)[C@@H](C)OC(=O)/C=C/[C@@](C)(CC[C@@H](C#CC)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC.
What is the InChIKey of [(2R,3S)-3-methyloct-6-yn-2-yl] (E,4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4-triethylsilyloxydec-2-en-8-ynoate?
The InChIKey is CHVGVPZNJIVWHQ-NCGHNODESA-N. The full InChI is InChI=1S/C32H58O4Si2/c1-14-19-20-22-27(6)28(7)34-30(33)24-26-32(11,36-38(16-3,17-4)18-5)25-23-29(21-15-2)35-37(12,13)31(8,9)10/h24,26-29H,16-18,20,22-23,25H2,1-13H3/b26-24+/t27-,28+,29+,32+/m0/s1.
What are the key properties of [(2R,3S)-3-methyloct-6-yn-2-yl] (E,4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4-triethylsilyloxydec-2-en-8-ynoate?
[(2R,3S)-3-methyloct-6-yn-2-yl] (E,4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4-triethylsilyloxydec-2-en-8-ynoate has a molecular weight of 562.98 g/mol, XLogP of 8.89, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-methyloct-6-yn-2-yl] (E,4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4-triethylsilyloxydec-2-en-8-ynoate is sourced from PubChem (CID 122375846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).