(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-methylidenecyclohexene-1-carbaldehyde

C16H28O2Si — CID 89472489

IUPAC(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-methylidenecyclohexene-1-carbaldehyde
SMILESC=C1[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C(C=O)C[C@H]1C
InChIInChI=1S/C16H28O2Si/c1-11-9-14(10-17)13(3)15(12(11)2)18-19(7,8)16(4,5)6/h10-11,15H,2,9H2,1,3-8H3/t11-,15+/m1/s1
InChIKeyGQETZSVHFFYTPT-ABAIWWIYSA-N
MW280.48 g/mol
LogP4.49
Rot. Bonds3

About (3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-methylidenecyclohexene-1-carbaldehyde

(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-methylidenecyclohexene-1-carbaldehyde (PubChem CID 89472489) has the molecular formula C16H28O2Si and a molecular weight of 280.48 g/mol. Its IUPAC name is (3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-methylidenecyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-methylidenecyclohexene-1-carbaldehyde
PubChem CID89472489
Molecular FormulaC16H28O2Si
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC Name(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-methylidenecyclohexene-1-carbaldehyde
SMILESC=C1[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C(C=O)C[C@H]1C
InChIInChI=1S/C16H28O2Si/c1-11-9-14(10-17)13(3)15(12(11)2)18-19(7,8)16(4,5)6/h10-11,15H,2,9H2,1,3-8H3/t11-,15+/m1/s1
InChIKeyGQETZSVHFFYTPT-ABAIWWIYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 54.49
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-methylidenecyclohexene-1-carbaldehyde?
The IUPAC name of (3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-methylidenecyclohexene-1-carbaldehyde (CID 89472489) is (3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-methylidenecyclohexene-1-carbaldehyde.
What is the SMILES notation for (3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-methylidenecyclohexene-1-carbaldehyde?
The canonical SMILES for (3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-methylidenecyclohexene-1-carbaldehyde is C=C1[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C(C=O)C[C@H]1C.
What is the InChIKey of (3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-methylidenecyclohexene-1-carbaldehyde?
The InChIKey is GQETZSVHFFYTPT-ABAIWWIYSA-N. The full InChI is InChI=1S/C16H28O2Si/c1-11-9-14(10-17)13(3)15(12(11)2)18-19(7,8)16(4,5)6/h10-11,15H,2,9H2,1,3-8H3/t11-,15+/m1/s1.
What are the key properties of (3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-methylidenecyclohexene-1-carbaldehyde?
(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-methylidenecyclohexene-1-carbaldehyde has a molecular weight of 280.48 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-methylidenecyclohexene-1-carbaldehyde is sourced from PubChem (CID 89472489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).