(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde

C17H30O4Si — CID 13187489

IUPAC(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2CC3(C[C@H]2[C@H]1C=O)OCCO3
InChIInChI=1S/C17H30O4Si/c1-16(2,3)22(4,5)21-15-8-12-9-17(19-6-7-20-17)10-13(12)14(15)11-18/h11-15H,6-10H2,1-5H3/t12-,13+,14+,15+/m0/s1
InChIKeyCLKWWNSFNOCQTC-GBJTYRQASA-N
MW326.51 g/mol
LogP3.36
Rot. Bonds3

About (1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde

(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde (PubChem CID 13187489) has the molecular formula C17H30O4Si and a molecular weight of 326.51 g/mol. Its IUPAC name is (1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde.

Molecular Properties

Compound Name(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde
PubChem CID13187489
Molecular FormulaC17H30O4Si
Molecular Weight326.51 g/mol
Exact Mass326.19
IUPAC Name(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2CC3(C[C@H]2[C@H]1C=O)OCCO3
InChIInChI=1S/C17H30O4Si/c1-16(2,3)22(4,5)21-15-8-12-9-17(19-6-7-20-17)10-13(12)14(15)11-18/h11-15H,6-10H2,1-5H3/t12-,13+,14+,15+/m0/s1
InChIKeyCLKWWNSFNOCQTC-GBJTYRQASA-N
XLogP3.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde?
The IUPAC name of (1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde (CID 13187489) is (1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde.
What is the SMILES notation for (1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde?
The canonical SMILES for (1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2CC3(C[C@H]2[C@H]1C=O)OCCO3.
What is the InChIKey of (1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde?
The InChIKey is CLKWWNSFNOCQTC-GBJTYRQASA-N. The full InChI is InChI=1S/C17H30O4Si/c1-16(2,3)22(4,5)21-15-8-12-9-17(19-6-7-20-17)10-13(12)14(15)11-18/h11-15H,6-10H2,1-5H3/t12-,13+,14+,15+/m0/s1.
What are the key properties of (1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde?
(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde has a molecular weight of 326.51 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde is sourced from PubChem (CID 13187489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).