(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde;(3S,5S)-3-hydroxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde

C28H50O4Si — CID 158135289

IUPAC(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde;(3S,5S)-3-hydroxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde
SMILESCC1=C(C=O)C[C@H](C(C)C)C[C@@H]1O.CC1=C(C=O)C[C@H](C(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O2Si.C11H18O2/c1-12(2)14-9-15(11-18)13(3)16(10-14)19-20(7,8)17(4,5)6;1-7(2)9-4-10(6-12)8(3)11(13)5-9/h11-12,14,16H,9-10H2,1-8H3;6-7,9,11,13H,4-5H2,1-3H3/t14-,16-;9-,11-/m00/s1
InChIKeyFTGRAGYIFSPFDV-FFKRVDNGSA-N
MW478.79 g/mol
LogP6.89
Rot. Bonds6

About (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde;(3S,5S)-3-hydroxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde

(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde;(3S,5S)-3-hydroxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde (PubChem CID 158135289) has the molecular formula C28H50O4Si and a molecular weight of 478.79 g/mol. Its IUPAC name is (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde;(3S,5S)-3-hydroxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde;(3S,5S)-3-hydroxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde
PubChem CID158135289
Molecular FormulaC28H50O4Si
Molecular Weight478.79 g/mol
Exact Mass478.35
IUPAC Name(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde;(3S,5S)-3-hydroxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde
SMILESCC1=C(C=O)C[C@H](C(C)C)C[C@@H]1O.CC1=C(C=O)C[C@H](C(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O2Si.C11H18O2/c1-12(2)14-9-15(11-18)13(3)16(10-14)19-20(7,8)17(4,5)6;1-7(2)9-4-10(6-12)8(3)11(13)5-9/h11-12,14,16H,9-10H2,1-8H3;6-7,9,11,13H,4-5H2,1-3H3/t14-,16-;9-,11-/m00/s1
InChIKeyFTGRAGYIFSPFDV-FFKRVDNGSA-N
XLogP6.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.79
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde;(3S,5S)-3-hydroxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde?
The IUPAC name of (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde;(3S,5S)-3-hydroxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde (CID 158135289) is (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde;(3S,5S)-3-hydroxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde.
What is the SMILES notation for (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde;(3S,5S)-3-hydroxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde?
The canonical SMILES for (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde;(3S,5S)-3-hydroxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde is CC1=C(C=O)C[C@H](C(C)C)C[C@@H]1O.CC1=C(C=O)C[C@H](C(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde;(3S,5S)-3-hydroxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde?
The InChIKey is FTGRAGYIFSPFDV-FFKRVDNGSA-N. The full InChI is InChI=1S/C17H32O2Si.C11H18O2/c1-12(2)14-9-15(11-18)13(3)16(10-14)19-20(7,8)17(4,5)6;1-7(2)9-4-10(6-12)8(3)11(13)5-9/h11-12,14,16H,9-10H2,1-8H3;6-7,9,11,13H,4-5H2,1-3H3/t14-,16-;9-,11-/m00/s1.
What are the key properties of (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde;(3S,5S)-3-hydroxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde?
(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde;(3S,5S)-3-hydroxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde has a molecular weight of 478.79 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde;(3S,5S)-3-hydroxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 158135289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).