trans-(2S,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3-[(E)-oct-1-enyl]cyclohexan-1-one

C24H46O3Si — CID 11165784

IUPACtrans-(2S,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3-[(E)-oct-1-enyl]cyclohexan-1-one
SMILESCCCCCC/C=C/[C@H]1CCCC(=O)[C@@H]1C(O)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H46O3Si/c1-7-8-9-10-11-12-15-20-16-13-17-21(25)23(20)22(26)18-14-19-27-28(5,6)24(2,3)4/h12,15,20,22-23,26H,7-11,13-14,16-19H2,1-6H3/b15-12+/t20-,22?,23+/m0/s1
InChIKeyUFERTLBOWBQKGN-NADCANJESA-N
MW410.72 g/mol
LogP6.66
Rot. Bonds12

About trans-(2S,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3-[(E)-oct-1-enyl]cyclohexan-1-one

trans-(2S,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3-[(E)-oct-1-enyl]cyclohexan-1-one (PubChem CID 11165784) has the molecular formula C24H46O3Si and a molecular weight of 410.72 g/mol. Its IUPAC name is trans-(2S,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3-[(E)-oct-1-enyl]cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3-[(E)-oct-1-enyl]cyclohexan-1-one
PubChem CID11165784
Molecular FormulaC24H46O3Si
Molecular Weight410.72 g/mol
Exact Mass410.32
IUPAC Nametrans-(2S,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3-[(E)-oct-1-enyl]cyclohexan-1-one
SMILESCCCCCC/C=C/[C@H]1CCCC(=O)[C@@H]1C(O)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H46O3Si/c1-7-8-9-10-11-12-15-20-16-13-17-21(25)23(20)22(26)18-14-19-27-28(5,6)24(2,3)4/h12,15,20,22-23,26H,7-11,13-14,16-19H2,1-6H3/b15-12+/t20-,22?,23+/m0/s1
InChIKeyUFERTLBOWBQKGN-NADCANJESA-N
XLogP6.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.72
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3-[(E)-oct-1-enyl]cyclohexan-1-one?
The IUPAC name of trans-(2S,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3-[(E)-oct-1-enyl]cyclohexan-1-one (CID 11165784) is trans-(2S,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3-[(E)-oct-1-enyl]cyclohexan-1-one.
What is the SMILES notation for trans-(2S,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3-[(E)-oct-1-enyl]cyclohexan-1-one?
The canonical SMILES for trans-(2S,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3-[(E)-oct-1-enyl]cyclohexan-1-one is CCCCCC/C=C/[C@H]1CCCC(=O)[C@@H]1C(O)CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of trans-(2S,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3-[(E)-oct-1-enyl]cyclohexan-1-one?
The InChIKey is UFERTLBOWBQKGN-NADCANJESA-N. The full InChI is InChI=1S/C24H46O3Si/c1-7-8-9-10-11-12-15-20-16-13-17-21(25)23(20)22(26)18-14-19-27-28(5,6)24(2,3)4/h12,15,20,22-23,26H,7-11,13-14,16-19H2,1-6H3/b15-12+/t20-,22?,23+/m0/s1.
What are the key properties of trans-(2S,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3-[(E)-oct-1-enyl]cyclohexan-1-one?
trans-(2S,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3-[(E)-oct-1-enyl]cyclohexan-1-one has a molecular weight of 410.72 g/mol, XLogP of 6.66, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3-[(E)-oct-1-enyl]cyclohexan-1-one is sourced from PubChem (CID 11165784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).