(1S,4R,5R,8R,10R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxotricyclo[6.2.1.04,10]undecane-1-carbaldehyde

C18H30O3Si — CID 53348304

IUPAC(1S,4R,5R,8R,10R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxotricyclo[6.2.1.04,10]undecane-1-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@H]2C[C@@H]3[C@H]1CC[C@]3(C=O)C2=O
InChIInChI=1S/C18H30O3Si/c1-17(2,3)22(4,5)21-15-7-6-12-10-14-13(15)8-9-18(14,11-19)16(12)20/h11-15H,6-10H2,1-5H3/t12-,13-,14-,15-,18-/m1/s1
InChIKeyTYWAWMIRXQGMTC-VFCJXBEMSA-N
MW322.52 g/mol
LogP3.97
Rot. Bonds3

About (1S,4R,5R,8R,10R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxotricyclo[6.2.1.04,10]undecane-1-carbaldehyde

(1S,4R,5R,8R,10R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxotricyclo[6.2.1.04,10]undecane-1-carbaldehyde (PubChem CID 53348304) has the molecular formula C18H30O3Si and a molecular weight of 322.52 g/mol. Its IUPAC name is (1S,4R,5R,8R,10R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxotricyclo[6.2.1.04,10]undecane-1-carbaldehyde.

Molecular Properties

Compound Name(1S,4R,5R,8R,10R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxotricyclo[6.2.1.04,10]undecane-1-carbaldehyde
PubChem CID53348304
Molecular FormulaC18H30O3Si
Molecular Weight322.52 g/mol
Exact Mass322.20
IUPAC Name(1S,4R,5R,8R,10R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxotricyclo[6.2.1.04,10]undecane-1-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@H]2C[C@@H]3[C@H]1CC[C@]3(C=O)C2=O
InChIInChI=1S/C18H30O3Si/c1-17(2,3)22(4,5)21-15-7-6-12-10-14-13(15)8-9-18(14,11-19)16(12)20/h11-15H,6-10H2,1-5H3/t12-,13-,14-,15-,18-/m1/s1
InChIKeyTYWAWMIRXQGMTC-VFCJXBEMSA-N
XLogP3.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(1S,4R,5R,8R,10R)-5-[tert-butyl(dimethyl)silyl]oxytricyclo[6.2.1.04,10]undecan-11-one
CID 53348305

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,8R,10R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxotricyclo[6.2.1.04,10]undecane-1-carbaldehyde?
The IUPAC name of (1S,4R,5R,8R,10R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxotricyclo[6.2.1.04,10]undecane-1-carbaldehyde (CID 53348304) is (1S,4R,5R,8R,10R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxotricyclo[6.2.1.04,10]undecane-1-carbaldehyde.
What is the SMILES notation for (1S,4R,5R,8R,10R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxotricyclo[6.2.1.04,10]undecane-1-carbaldehyde?
The canonical SMILES for (1S,4R,5R,8R,10R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxotricyclo[6.2.1.04,10]undecane-1-carbaldehyde is CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@H]2C[C@@H]3[C@H]1CC[C@]3(C=O)C2=O.
What is the InChIKey of (1S,4R,5R,8R,10R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxotricyclo[6.2.1.04,10]undecane-1-carbaldehyde?
The InChIKey is TYWAWMIRXQGMTC-VFCJXBEMSA-N. The full InChI is InChI=1S/C18H30O3Si/c1-17(2,3)22(4,5)21-15-7-6-12-10-14-13(15)8-9-18(14,11-19)16(12)20/h11-15H,6-10H2,1-5H3/t12-,13-,14-,15-,18-/m1/s1.
What are the key properties of (1S,4R,5R,8R,10R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxotricyclo[6.2.1.04,10]undecane-1-carbaldehyde?
(1S,4R,5R,8R,10R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxotricyclo[6.2.1.04,10]undecane-1-carbaldehyde has a molecular weight of 322.52 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,8R,10R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxotricyclo[6.2.1.04,10]undecane-1-carbaldehyde is sourced from PubChem (CID 53348304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).