cis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-6-hydroxyhex-3-en-1-ynyl]cyclohexan-1-one

C22H36O3Si — CID 56595088

IUPACcis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-6-hydroxyhex-3-en-1-ynyl]cyclohexan-1-one
SMILESC=CCC[C@@]1(C#C/C=C/CCO)C(=O)CCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H36O3Si/c1-7-8-16-22(17-11-9-10-12-18-23)19(24)14-13-15-20(22)25-26(5,6)21(2,3)4/h7,9-10,20,23H,1,8,12-16,18H2,2-6H3/b10-9+/t20-,22+/m0/s1
InChIKeyJELAIPBOHUSUBR-DWHWKFTJSA-N
MW376.61 g/mol
LogP5.02
Rot. Bonds7

About cis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-6-hydroxyhex-3-en-1-ynyl]cyclohexan-1-one

cis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-6-hydroxyhex-3-en-1-ynyl]cyclohexan-1-one (PubChem CID 56595088) has the molecular formula C22H36O3Si and a molecular weight of 376.61 g/mol. Its IUPAC name is cis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-6-hydroxyhex-3-en-1-ynyl]cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-6-hydroxyhex-3-en-1-ynyl]cyclohexan-1-one
PubChem CID56595088
Molecular FormulaC22H36O3Si
Molecular Weight376.61 g/mol
Exact Mass376.24
IUPAC Namecis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-6-hydroxyhex-3-en-1-ynyl]cyclohexan-1-one
SMILESC=CCC[C@@]1(C#C/C=C/CCO)C(=O)CCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H36O3Si/c1-7-8-16-22(17-11-9-10-12-18-23)19(24)14-13-15-20(22)25-26(5,6)21(2,3)4/h7,9-10,20,23H,1,8,12-16,18H2,2-6H3/b10-9+/t20-,22+/m0/s1
InChIKeyJELAIPBOHUSUBR-DWHWKFTJSA-N
XLogP5.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.61
LogP ≤ 55.02
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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Frequently Asked Questions

What is the IUPAC name of cis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-6-hydroxyhex-3-en-1-ynyl]cyclohexan-1-one?
The IUPAC name of cis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-6-hydroxyhex-3-en-1-ynyl]cyclohexan-1-one (CID 56595088) is cis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-6-hydroxyhex-3-en-1-ynyl]cyclohexan-1-one.
What is the SMILES notation for cis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-6-hydroxyhex-3-en-1-ynyl]cyclohexan-1-one?
The canonical SMILES for cis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-6-hydroxyhex-3-en-1-ynyl]cyclohexan-1-one is C=CCC[C@@]1(C#C/C=C/CCO)C(=O)CCC[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of cis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-6-hydroxyhex-3-en-1-ynyl]cyclohexan-1-one?
The InChIKey is JELAIPBOHUSUBR-DWHWKFTJSA-N. The full InChI is InChI=1S/C22H36O3Si/c1-7-8-16-22(17-11-9-10-12-18-23)19(24)14-13-15-20(22)25-26(5,6)21(2,3)4/h7,9-10,20,23H,1,8,12-16,18H2,2-6H3/b10-9+/t20-,22+/m0/s1.
What are the key properties of cis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-6-hydroxyhex-3-en-1-ynyl]cyclohexan-1-one?
cis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-6-hydroxyhex-3-en-1-ynyl]cyclohexan-1-one has a molecular weight of 376.61 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-6-hydroxyhex-3-en-1-ynyl]cyclohexan-1-one is sourced from PubChem (CID 56595088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).