1-[3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol

C24H44O3Si2 — CID 5212813

IUPAC1-[3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol
SMILESCCC1OC(C(O)CC=CC#C[Si](C)(C)C)CC=CCC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H44O3Si2/c1-10-21-23(27-29(8,9)24(2,3)4)18-14-13-17-22(26-21)20(25)16-12-11-15-19-28(5,6)7/h11-14,20-23,25H,10,16-18H2,1-9H3
InChIKeyAEAYTIFDAAZKPN-UHFFFAOYSA-N
MW436.79 g/mol
LogP6.08
Rot. Bonds6

About 1-[3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol

1-[3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol (PubChem CID 5212813) has the molecular formula C24H44O3Si2 and a molecular weight of 436.79 g/mol. Its IUPAC name is 1-[3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol.

Molecular Properties

Compound Name1-[3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol
PubChem CID5212813
Molecular FormulaC24H44O3Si2
Molecular Weight436.79 g/mol
Exact Mass436.28
IUPAC Name1-[3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol
SMILESCCC1OC(C(O)CC=CC#C[Si](C)(C)C)CC=CCC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H44O3Si2/c1-10-21-23(27-29(8,9)24(2,3)4)18-14-13-17-22(26-21)20(25)16-12-11-15-19-28(5,6)7/h11-14,20-23,25H,10,16-18H2,1-9H3
InChIKeyAEAYTIFDAAZKPN-UHFFFAOYSA-N
XLogP6.08
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.79
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

[(2R,3R,5R)-5-[(E,1S)-1-hydroxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate
CID 11405870
(4S)-4-[(2R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]-4-hydroxybutanenitrile
CID 138984374
tert-butyl-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-pyran-2-yl]methoxy]-dimethylsilane
CID 11132099
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
2-[(2S,3R,4aR,6S,7R,8aR)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde
CID 15605711
(3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-2-(hydroxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol
CID 134931829
[(2S,3aS,4R,7aS)-2-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane
CID 102115647
2-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]ethanol
CID 59317318
methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-11-trimethylsilylundeca-2,4,8-trien-10-ynoate
CID 11983945
(1R)-1-[(2S,3aS,5R,7Z,9aS)-5-[(1S)-1-bromopropyl]-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocin-2-yl]-3-trimethylsilylprop-2-yn-1-ol
CID 71507486
tert-butyl-dimethyl-[(E)-7-trimethylsilylhept-4-en-2,6-diynoxy]silane
CID 14377973
(2R,3R,5Z,8S,9R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]ethyl]-9-ethyl-8-tri(propan-2-yl)silyloxy-2,3,4,7,8,9-hexahydrooxonin-3-ol
CID 102464243

Frequently Asked Questions

What is the IUPAC name of 1-[3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol?
The IUPAC name of 1-[3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol (CID 5212813) is 1-[3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol.
What is the SMILES notation for 1-[3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol?
The canonical SMILES for 1-[3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol is CCC1OC(C(O)CC=CC#C[Si](C)(C)C)CC=CCC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol?
The InChIKey is AEAYTIFDAAZKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O3Si2/c1-10-21-23(27-29(8,9)24(2,3)4)18-14-13-17-22(26-21)20(25)16-12-11-15-19-28(5,6)7/h11-14,20-23,25H,10,16-18H2,1-9H3.
What are the key properties of 1-[3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol?
1-[3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol has a molecular weight of 436.79 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol is sourced from PubChem (CID 5212813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).