methyl (1R,2R,4aS,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C25H44O5Si — CID 23254066

IUPACmethyl (1R,2R,4aS,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)CCCC[C@@H]1C=C[C@H]2[C@@H](CCC[C@H]2O[Si](C)(C)C(C)(C)C)[C@]1(C)C(=O)OC
InChIInChI=1S/C25H44O5Si/c1-24(2,3)31(7,8)30-21-14-11-13-20-19(21)17-16-18(25(20,4)23(27)29-6)12-9-10-15-22(26)28-5/h16-21H,9-15H2,1-8H3/t18-,19+,20-,21-,25-/m1/s1
InChIKeyGEAAWFACMYCGOZ-QNFRPBLGSA-N
MW452.71 g/mol
LogP5.89
Rot. Bonds8

About methyl (1R,2R,4aS,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

methyl (1R,2R,4aS,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 23254066) has the molecular formula C25H44O5Si and a molecular weight of 452.71 g/mol. Its IUPAC name is methyl (1R,2R,4aS,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4aS,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID23254066
Molecular FormulaC25H44O5Si
Molecular Weight452.71 g/mol
Exact Mass452.30
IUPAC Namemethyl (1R,2R,4aS,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)CCCC[C@@H]1C=C[C@H]2[C@@H](CCC[C@H]2O[Si](C)(C)C(C)(C)C)[C@]1(C)C(=O)OC
InChIInChI=1S/C25H44O5Si/c1-24(2,3)31(7,8)30-21-14-11-13-20-19(21)17-16-18(25(20,4)23(27)29-6)12-9-10-15-22(26)28-5/h16-21H,9-15H2,1-8H3/t18-,19+,20-,21-,25-/m1/s1
InChIKeyGEAAWFACMYCGOZ-QNFRPBLGSA-N
XLogP5.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.71
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,4aS,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4aS,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1R,2R,4aS,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 23254066) is methyl (1R,2R,4aS,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,4aS,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1R,2R,4aS,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is COC(=O)CCCC[C@@H]1C=C[C@H]2[C@@H](CCC[C@H]2O[Si](C)(C)C(C)(C)C)[C@]1(C)C(=O)OC.
What is the InChIKey of methyl (1R,2R,4aS,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is GEAAWFACMYCGOZ-QNFRPBLGSA-N. The full InChI is InChI=1S/C25H44O5Si/c1-24(2,3)31(7,8)30-21-14-11-13-20-19(21)17-16-18(25(20,4)23(27)29-6)12-9-10-15-22(26)28-5/h16-21H,9-15H2,1-8H3/t18-,19+,20-,21-,25-/m1/s1.
What are the key properties of methyl (1R,2R,4aS,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
methyl (1R,2R,4aS,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 452.71 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4aS,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 23254066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).