[(E,12S,17S)-12,17-bis[[tert-butyl(dimethyl)silyl]oxy]nonadec-10-en-13,15-diynyl] acetate

C33H60O4Si2 — CID 134977625

IUPAC[(E,12S,17S)-12,17-bis[[tert-butyl(dimethyl)silyl]oxy]nonadec-10-en-13,15-diynyl] acetate
SMILESCC[C@@H](C#CC#C[C@H](/C=C/CCCCCCCCCOC(C)=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H60O4Si2/c1-13-30(36-38(9,10)32(3,4)5)25-22-23-27-31(37-39(11,12)33(6,7)8)26-21-19-17-15-14-16-18-20-24-28-35-29(2)34/h21,26,30-31H,13-20,24,28H2,1-12H3/b26-21+/t30-,31-/m0/s1
InChIKeyMKGBRRDJMJUYRB-ZUDJGKGYSA-N
MW577.01 g/mol
LogP9.42
Rot. Bonds16

About [(E,12S,17S)-12,17-bis[[tert-butyl(dimethyl)silyl]oxy]nonadec-10-en-13,15-diynyl] acetate

[(E,12S,17S)-12,17-bis[[tert-butyl(dimethyl)silyl]oxy]nonadec-10-en-13,15-diynyl] acetate (PubChem CID 134977625) has the molecular formula C33H60O4Si2 and a molecular weight of 577.01 g/mol. Its IUPAC name is [(E,12S,17S)-12,17-bis[[tert-butyl(dimethyl)silyl]oxy]nonadec-10-en-13,15-diynyl] acetate.

Molecular Properties

Compound Name[(E,12S,17S)-12,17-bis[[tert-butyl(dimethyl)silyl]oxy]nonadec-10-en-13,15-diynyl] acetate
PubChem CID134977625
Molecular FormulaC33H60O4Si2
Molecular Weight577.01 g/mol
Exact Mass576.40
IUPAC Name[(E,12S,17S)-12,17-bis[[tert-butyl(dimethyl)silyl]oxy]nonadec-10-en-13,15-diynyl] acetate
SMILESCC[C@@H](C#CC#C[C@H](/C=C/CCCCCCCCCOC(C)=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H60O4Si2/c1-13-30(36-38(9,10)32(3,4)5)25-22-23-27-31(37-39(11,12)33(6,7)8)26-21-19-17-15-14-16-18-20-24-28-35-29(2)34/h21,26,30-31H,13-20,24,28H2,1-12H3/b26-21+/t30-,31-/m0/s1
InChIKeyMKGBRRDJMJUYRB-ZUDJGKGYSA-N
XLogP9.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.01
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(E,12S)-14-bromo-12-[tert-butyl(dimethyl)silyl]oxytetradec-10-en-13-ynyl] acetate
CID 134885160
methyl (10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-10,14-dien-5,8-diynoate
CID 134887139
methyl (5E,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,10,14-trien-8-ynoate
CID 134887278
methyl (8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,14-trien-5-ynoate
CID 134980391
(10Z,12S,17S)-12-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one
CID 135063112
[(3S)-octa-4,6-diyn-3-yl] (Z,11S)-11-[tert-butyl(dimethyl)silyl]oxypentadec-9-en-12,14-diynoate
CID 135071399
ethyl (7S,8R,9E,11E,15E,17S,20Z)-7,8,17-tris[[tert-butyl(dimethyl)silyl]oxy]tricosa-9,11,15,20-tetraen-13-ynoate
CID 138976516
(1R,7S,9E,17R,18S)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 12185930
(1R,7S,9E,17R,18S)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 59027065
8-(Triethylsilyloxy)cyclotridec-6-enyl acetate
CID 67068113
(6-Triethylsilyloxycyclododec-4-en-1-yl) acetate
CID 67068118
(6-Triethylsilyloxycyclotridec-4-en-1-yl) acetate
CID 67068124

Frequently Asked Questions

What is the IUPAC name of [(E,12S,17S)-12,17-bis[[tert-butyl(dimethyl)silyl]oxy]nonadec-10-en-13,15-diynyl] acetate?
The IUPAC name of [(E,12S,17S)-12,17-bis[[tert-butyl(dimethyl)silyl]oxy]nonadec-10-en-13,15-diynyl] acetate (CID 134977625) is [(E,12S,17S)-12,17-bis[[tert-butyl(dimethyl)silyl]oxy]nonadec-10-en-13,15-diynyl] acetate.
What is the SMILES notation for [(E,12S,17S)-12,17-bis[[tert-butyl(dimethyl)silyl]oxy]nonadec-10-en-13,15-diynyl] acetate?
The canonical SMILES for [(E,12S,17S)-12,17-bis[[tert-butyl(dimethyl)silyl]oxy]nonadec-10-en-13,15-diynyl] acetate is CC[C@@H](C#CC#C[C@H](/C=C/CCCCCCCCCOC(C)=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(E,12S,17S)-12,17-bis[[tert-butyl(dimethyl)silyl]oxy]nonadec-10-en-13,15-diynyl] acetate?
The InChIKey is MKGBRRDJMJUYRB-ZUDJGKGYSA-N. The full InChI is InChI=1S/C33H60O4Si2/c1-13-30(36-38(9,10)32(3,4)5)25-22-23-27-31(37-39(11,12)33(6,7)8)26-21-19-17-15-14-16-18-20-24-28-35-29(2)34/h21,26,30-31H,13-20,24,28H2,1-12H3/b26-21+/t30-,31-/m0/s1.
What are the key properties of [(E,12S,17S)-12,17-bis[[tert-butyl(dimethyl)silyl]oxy]nonadec-10-en-13,15-diynyl] acetate?
[(E,12S,17S)-12,17-bis[[tert-butyl(dimethyl)silyl]oxy]nonadec-10-en-13,15-diynyl] acetate has a molecular weight of 577.01 g/mol, XLogP of 9.42, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,12S,17S)-12,17-bis[[tert-butyl(dimethyl)silyl]oxy]nonadec-10-en-13,15-diynyl] acetate is sourced from PubChem (CID 134977625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).