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

C21H36O4Si — CID 102366184

IUPAC(3aS,5aS,6R,9aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-9a-methyl-2-oxo-4,5,5a,6,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-6-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OC[C@]12CC[C@H]3[C@H](C=O)CCC[C@]3(C)C1CC(=O)O2
InChIInChI=1S/C21H36O4Si/c1-19(2,3)26(5,6)24-14-21-11-9-16-15(13-22)8-7-10-20(16,4)17(21)12-18(23)25-21/h13,15-17H,7-12,14H2,1-6H3/t15-,16-,17?,20-,21+/m0/s1
InChIKeySMXKYUBJDCYMRR-WIKJJEKGSA-N
MW380.60 g/mol
LogP4.73
Rot. Bonds4

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

(3aS,5aS,6R,9aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-9a-methyl-2-oxo-4,5,5a,6,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-6-carbaldehyde (PubChem CID 102366184) has the molecular formula C21H36O4Si and a molecular weight of 380.60 g/mol. Its IUPAC name is (3aS,5aS,6R,9aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-9a-methyl-2-oxo-4,5,5a,6,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-6-carbaldehyde.

Molecular Properties

Compound Name(3aS,5aS,6R,9aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-9a-methyl-2-oxo-4,5,5a,6,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-6-carbaldehyde
PubChem CID102366184
Molecular FormulaC21H36O4Si
Molecular Weight380.60 g/mol
Exact Mass380.24
IUPAC Name(3aS,5aS,6R,9aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-9a-methyl-2-oxo-4,5,5a,6,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-6-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OC[C@]12CC[C@H]3[C@H](C=O)CCC[C@]3(C)C1CC(=O)O2
InChIInChI=1S/C21H36O4Si/c1-19(2,3)26(5,6)24-14-21-11-9-16-15(13-22)8-7-10-20(16,4)17(21)12-18(23)25-21/h13,15-17H,7-12,14H2,1-6H3/t15-,16-,17?,20-,21+/m0/s1
InChIKeySMXKYUBJDCYMRR-WIKJJEKGSA-N
XLogP4.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 54.73
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'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,6R,9aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-9a-methyl-2-oxo-4,5,5a,6,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-6-carbaldehyde?
The IUPAC name of (3aS,5aS,6R,9aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-9a-methyl-2-oxo-4,5,5a,6,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-6-carbaldehyde (CID 102366184) is (3aS,5aS,6R,9aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-9a-methyl-2-oxo-4,5,5a,6,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-6-carbaldehyde.
What is the SMILES notation for (3aS,5aS,6R,9aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-9a-methyl-2-oxo-4,5,5a,6,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-6-carbaldehyde?
The canonical SMILES for (3aS,5aS,6R,9aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-9a-methyl-2-oxo-4,5,5a,6,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-6-carbaldehyde is CC(C)(C)[Si](C)(C)OC[C@]12CC[C@H]3[C@H](C=O)CCC[C@]3(C)C1CC(=O)O2.
What is the InChIKey of (3aS,5aS,6R,9aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-9a-methyl-2-oxo-4,5,5a,6,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-6-carbaldehyde?
The InChIKey is SMXKYUBJDCYMRR-WIKJJEKGSA-N. The full InChI is InChI=1S/C21H36O4Si/c1-19(2,3)26(5,6)24-14-21-11-9-16-15(13-22)8-7-10-20(16,4)17(21)12-18(23)25-21/h13,15-17H,7-12,14H2,1-6H3/t15-,16-,17?,20-,21+/m0/s1.
What are the key properties of (3aS,5aS,6R,9aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-9a-methyl-2-oxo-4,5,5a,6,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-6-carbaldehyde?
(3aS,5aS,6R,9aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-9a-methyl-2-oxo-4,5,5a,6,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-6-carbaldehyde has a molecular weight of 380.60 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aS,6R,9aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-9a-methyl-2-oxo-4,5,5a,6,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-6-carbaldehyde is sourced from PubChem (CID 102366184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).