(3aS,5aR,6R,9aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carbaldehyde

C22H38O4Si — CID 102366182

IUPAC(3aS,5aR,6R,9aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OC[C@]12CC[C@H]3[C@](C)(C=O)CCC[C@]3(C)C1CC(=O)O2
InChIInChI=1S/C22H38O4Si/c1-19(2,3)27(6,7)25-15-22-12-9-16-20(4,14-23)10-8-11-21(16,5)17(22)13-18(24)26-22/h14,16-17H,8-13,15H2,1-7H3/t16-,17?,20-,21-,22+/m0/s1
InChIKeySGASFWUYDMXCRE-KBAKZFMASA-N
MW394.63 g/mol
LogP5.12
Rot. Bonds4

About (3aS,5aR,6R,9aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carbaldehyde

(3aS,5aR,6R,9aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carbaldehyde (PubChem CID 102366182) has the molecular formula C22H38O4Si and a molecular weight of 394.63 g/mol. Its IUPAC name is (3aS,5aR,6R,9aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carbaldehyde.

Molecular Properties

Compound Name(3aS,5aR,6R,9aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carbaldehyde
PubChem CID102366182
Molecular FormulaC22H38O4Si
Molecular Weight394.63 g/mol
Exact Mass394.25
IUPAC Name(3aS,5aR,6R,9aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OC[C@]12CC[C@H]3[C@](C)(C=O)CCC[C@]3(C)C1CC(=O)O2
InChIInChI=1S/C22H38O4Si/c1-19(2,3)27(6,7)25-15-22-12-9-16-20(4,14-23)10-8-11-21(16,5)17(22)13-18(24)26-22/h14,16-17H,8-13,15H2,1-7H3/t16-,17?,20-,21-,22+/m0/s1
InChIKeySGASFWUYDMXCRE-KBAKZFMASA-N
XLogP5.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.63
LogP ≤ 55.12
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 (3aS,5aR,6R,9aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,6R,9aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carbaldehyde?
The IUPAC name of (3aS,5aR,6R,9aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carbaldehyde (CID 102366182) is (3aS,5aR,6R,9aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carbaldehyde.
What is the SMILES notation for (3aS,5aR,6R,9aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carbaldehyde?
The canonical SMILES for (3aS,5aR,6R,9aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carbaldehyde is CC(C)(C)[Si](C)(C)OC[C@]12CC[C@H]3[C@](C)(C=O)CCC[C@]3(C)C1CC(=O)O2.
What is the InChIKey of (3aS,5aR,6R,9aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carbaldehyde?
The InChIKey is SGASFWUYDMXCRE-KBAKZFMASA-N. The full InChI is InChI=1S/C22H38O4Si/c1-19(2,3)27(6,7)25-15-22-12-9-16-20(4,14-23)10-8-11-21(16,5)17(22)13-18(24)26-22/h14,16-17H,8-13,15H2,1-7H3/t16-,17?,20-,21-,22+/m0/s1.
What are the key properties of (3aS,5aR,6R,9aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carbaldehyde?
(3aS,5aR,6R,9aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carbaldehyde has a molecular weight of 394.63 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,6R,9aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carbaldehyde is sourced from PubChem (CID 102366182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).