methyl N-[(3aR,4S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-formyl-1,2,3,4,7,7a-hexahydroinden-4-yl]-N-prop-2-enylcarbamate

C21H35NO4Si — CID 102054393

IUPACmethyl N-[(3aR,4S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-formyl-1,2,3,4,7,7a-hexahydroinden-4-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC)[C@H]1C=C(O[Si](C)(C)C(C)(C)C)C[C@@H]2CCC[C@@]21C=O
InChIInChI=1S/C21H35NO4Si/c1-8-12-22(19(24)25-5)18-14-17(26-27(6,7)20(2,3)4)13-16-10-9-11-21(16,18)15-23/h8,14-16,18H,1,9-13H2,2-7H3/t16-,18-,21+/m0/s1
InChIKeyJSJKYWNKUKKWOS-DJPFJPOOSA-N
MW393.60 g/mol
LogP4.90
Rot. Bonds6

About methyl N-[(3aR,4S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-formyl-1,2,3,4,7,7a-hexahydroinden-4-yl]-N-prop-2-enylcarbamate

methyl N-[(3aR,4S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-formyl-1,2,3,4,7,7a-hexahydroinden-4-yl]-N-prop-2-enylcarbamate (PubChem CID 102054393) has the molecular formula C21H35NO4Si and a molecular weight of 393.60 g/mol. Its IUPAC name is methyl N-[(3aR,4S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-formyl-1,2,3,4,7,7a-hexahydroinden-4-yl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Namemethyl N-[(3aR,4S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-formyl-1,2,3,4,7,7a-hexahydroinden-4-yl]-N-prop-2-enylcarbamate
PubChem CID102054393
Molecular FormulaC21H35NO4Si
Molecular Weight393.60 g/mol
Exact Mass393.23
IUPAC Namemethyl N-[(3aR,4S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-formyl-1,2,3,4,7,7a-hexahydroinden-4-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC)[C@H]1C=C(O[Si](C)(C)C(C)(C)C)C[C@@H]2CCC[C@@]21C=O
InChIInChI=1S/C21H35NO4Si/c1-8-12-22(19(24)25-5)18-14-17(26-27(6,7)20(2,3)4)13-16-10-9-11-21(16,18)15-23/h8,14-16,18H,1,9-13H2,2-7H3/t16-,18-,21+/m0/s1
InChIKeyJSJKYWNKUKKWOS-DJPFJPOOSA-N
XLogP4.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 54.90
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl N-[(3aR,4S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-formyl-1,2,3,4,7,7a-hexahydroinden-4-yl]-N-prop-2-enylcarbamate with MolForge

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Related Compounds

methyl N-[(1S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-6-methylcyclohex-2-en-1-yl]-N-prop-2-enylcarbamate
CID 101073438
methyl N-benzyl-N-[(1R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-6-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-yl]carbamate
CID 44541526
methyl 2-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylcyclohept-2-ene-1-carboxylate
CID 11324801
methyl (1S,2S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethylamino)-6-methylcyclohex-3-ene-1-carboxylate
CID 10544219
dimethyl (1S,2S,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)cyclohex-4-ene-1,2-dicarboxylate
CID 10737995
2-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylcyclopent-2-en-1-ol
CID 135044795
methyl 2-[[cyclopentyl(prop-2-enyl)carbamoyl]amino]benzoate
CID 23991843
[3-[tert-butyl(dimethyl)silyl]oxycyclohepten-1-yl] prop-2-enyl carbonate
CID 117070940
methyl N-[(1E)-3-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]-N-prop-2-enylcarbamate
CID 11120045
N-cyclopentyl-2-methyl-2-(methylamino)-N-prop-2-enylpropanamide
CID 62847810
2-[2-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enylcyclopent-2-en-1-yl]-1-phenylethanone
CID 132594355
S-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] ethanethioate
CID 15414680

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3aR,4S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-formyl-1,2,3,4,7,7a-hexahydroinden-4-yl]-N-prop-2-enylcarbamate?
The IUPAC name of methyl N-[(3aR,4S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-formyl-1,2,3,4,7,7a-hexahydroinden-4-yl]-N-prop-2-enylcarbamate (CID 102054393) is methyl N-[(3aR,4S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-formyl-1,2,3,4,7,7a-hexahydroinden-4-yl]-N-prop-2-enylcarbamate.
What is the SMILES notation for methyl N-[(3aR,4S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-formyl-1,2,3,4,7,7a-hexahydroinden-4-yl]-N-prop-2-enylcarbamate?
The canonical SMILES for methyl N-[(3aR,4S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-formyl-1,2,3,4,7,7a-hexahydroinden-4-yl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OC)[C@H]1C=C(O[Si](C)(C)C(C)(C)C)C[C@@H]2CCC[C@@]21C=O.
What is the InChIKey of methyl N-[(3aR,4S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-formyl-1,2,3,4,7,7a-hexahydroinden-4-yl]-N-prop-2-enylcarbamate?
The InChIKey is JSJKYWNKUKKWOS-DJPFJPOOSA-N. The full InChI is InChI=1S/C21H35NO4Si/c1-8-12-22(19(24)25-5)18-14-17(26-27(6,7)20(2,3)4)13-16-10-9-11-21(16,18)15-23/h8,14-16,18H,1,9-13H2,2-7H3/t16-,18-,21+/m0/s1.
What are the key properties of methyl N-[(3aR,4S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-formyl-1,2,3,4,7,7a-hexahydroinden-4-yl]-N-prop-2-enylcarbamate?
methyl N-[(3aR,4S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-formyl-1,2,3,4,7,7a-hexahydroinden-4-yl]-N-prop-2-enylcarbamate has a molecular weight of 393.60 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3aR,4S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-formyl-1,2,3,4,7,7a-hexahydroinden-4-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 102054393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).