(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-propan-2-ylcyclohexene-1-carbaldehyde

C19H36O2Si — CID 140798043

IUPAC(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-propan-2-ylcyclohexene-1-carbaldehyde
SMILESCC1=C(C=O)C(C)(C)[C@H](C(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O2Si/c1-13(2)15-11-17(21-22(9,10)18(4,5)6)14(3)16(12-20)19(15,7)8/h12-13,15,17H,11H2,1-10H3/t15-,17-/m0/s1
InChIKeyGROZRWYKIQSOMI-RDJZCZTQSA-N
MW324.58 g/mol
LogP5.59
Rot. Bonds4

About (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-propan-2-ylcyclohexene-1-carbaldehyde

(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-propan-2-ylcyclohexene-1-carbaldehyde (PubChem CID 140798043) has the molecular formula C19H36O2Si and a molecular weight of 324.58 g/mol. Its IUPAC name is (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-propan-2-ylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-propan-2-ylcyclohexene-1-carbaldehyde
PubChem CID140798043
Molecular FormulaC19H36O2Si
Molecular Weight324.58 g/mol
Exact Mass324.25
IUPAC Name(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-propan-2-ylcyclohexene-1-carbaldehyde
SMILESCC1=C(C=O)C(C)(C)[C@H](C(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O2Si/c1-13(2)15-11-17(21-22(9,10)18(4,5)6)14(3)16(12-20)19(15,7)8/h12-13,15,17H,11H2,1-10H3/t15-,17-/m0/s1
InChIKeyGROZRWYKIQSOMI-RDJZCZTQSA-N
XLogP5.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.58
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-2,6,6-trimethyl-5-propan-2-ylcyclohexene-1-carbaldehyde?
The IUPAC name of (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-propan-2-ylcyclohexene-1-carbaldehyde (CID 140798043) is (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-propan-2-ylcyclohexene-1-carbaldehyde.
What is the SMILES notation for (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-propan-2-ylcyclohexene-1-carbaldehyde?
The canonical SMILES for (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-propan-2-ylcyclohexene-1-carbaldehyde is CC1=C(C=O)C(C)(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-2,6,6-trimethyl-5-propan-2-ylcyclohexene-1-carbaldehyde?
The InChIKey is GROZRWYKIQSOMI-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H36O2Si/c1-13(2)15-11-17(21-22(9,10)18(4,5)6)14(3)16(12-20)19(15,7)8/h12-13,15,17H,11H2,1-10H3/t15-,17-/m0/s1.
What are the key properties of (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-propan-2-ylcyclohexene-1-carbaldehyde?
(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-propan-2-ylcyclohexene-1-carbaldehyde has a molecular weight of 324.58 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-propan-2-ylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 140798043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).