(3aS,5aS,6R,9aS,9bR)-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 72734743

IUPAC(3aS,5aS,6R,9aS,9bR)-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)[C@H]1CC(=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-CFPPRVJZSA-N
MW380.60 g/mol
LogP4.73
Rot. Bonds4

About (3aS,5aS,6R,9aS,9bR)-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,9bR)-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 72734743) has the molecular formula C21H36O4Si and a molecular weight of 380.60 g/mol. Its IUPAC name is (3aS,5aS,6R,9aS,9bR)-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,9bR)-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 CID72734743
Molecular FormulaC21H36O4Si
Molecular Weight380.60 g/mol
Exact Mass380.24
IUPAC Name(3aS,5aS,6R,9aS,9bR)-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)[C@H]1CC(=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-CFPPRVJZSA-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'}

Analyze (3aS,5aS,6R,9aS,9bR)-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 with MolForge

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Related Compounds

(3aR,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydrobenzo[g][2]benzofuran-1-one
CID 11455027
ethyl (3aS,5aS,8S,9aR,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate
CID 135035102
methyl 3-[(6R)-5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]propanoate
CID 162401719
(1'R,2'S,4'aR,8'aR)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-2'-carbaldehyde
CID 11166895
(1'R,2'R,4'aR,8'aR)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-2'-carbaldehyde
CID 11339954
(3aR,5aR,6S,7S,9aS,9bS)-6,9a,9b-trimethyl-1-oxo-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-6-carbaldehyde
CID 16733199
2-[(3S,3aS,5aS,6R,7R,8R,9aS,9bS)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,6-dimethyl-5'-oxospiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-oxolane]-6-yl]acetaldehyde
CID 23643295
(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
(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
methyl (1R,4S,8S,9R,10R,12R)-4,8,10-trimethyl-3-oxo-9-trimethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate
CID 122390336
(1R,4S,8S,9R,10R,12R)-9-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
CID 177551199

Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,6R,9aS,9bR)-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,9bR)-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 72734743) is (3aS,5aS,6R,9aS,9bR)-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,9bR)-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,9bR)-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)[C@H]1CC(=O)O2.
What is the InChIKey of (3aS,5aS,6R,9aS,9bR)-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-CFPPRVJZSA-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,9bR)-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,9bR)-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,9bR)-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 72734743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).