methyl (3R,3aR,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxy-3-oxopropyl)-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate

C21H36O5Si — CID 102399514

IUPACmethyl (3R,3aR,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxy-3-oxopropyl)-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate
SMILESCOC(=O)CCC1=C[C@H]2CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C(=O)OC)CC1
InChIInChI=1S/C21H36O5Si/c1-20(2,3)27(6,7)26-17-10-9-16-14-15(8-11-18(22)24-4)12-13-21(16,17)19(23)25-5/h14,16-17H,8-13H2,1-7H3/t16-,17-,21-/m1/s1
InChIKeyLTYRBPBHYOXRSD-CBGDNZLLSA-N
MW396.60 g/mol
LogP4.62
Rot. Bonds6

About methyl (3R,3aR,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxy-3-oxopropyl)-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate

methyl (3R,3aR,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxy-3-oxopropyl)-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate (PubChem CID 102399514) has the molecular formula C21H36O5Si and a molecular weight of 396.60 g/mol. Its IUPAC name is methyl (3R,3aR,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxy-3-oxopropyl)-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aR,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxy-3-oxopropyl)-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate
PubChem CID102399514
Molecular FormulaC21H36O5Si
Molecular Weight396.60 g/mol
Exact Mass396.23
IUPAC Namemethyl (3R,3aR,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxy-3-oxopropyl)-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate
SMILESCOC(=O)CCC1=C[C@H]2CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C(=O)OC)CC1
InChIInChI=1S/C21H36O5Si/c1-20(2,3)27(6,7)26-17-10-9-16-14-15(8-11-18(22)24-4)12-13-21(16,17)19(23)25-5/h14,16-17H,8-13H2,1-7H3/t16-,17-,21-/m1/s1
InChIKeyLTYRBPBHYOXRSD-CBGDNZLLSA-N
XLogP4.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3R,3aR,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxy-3-oxopropyl)-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate with MolForge

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Related Compounds

methyl 7-[(1R,2R,3R)-2-[(E)-2,4-dimethyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate
CID 15071512
methyl (2S,3R,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate
CID 102197769
methyl (2S,3R,4S,5S,6Z,8S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate
CID 134849312
methyl 7-[(2R,3R)-2-[(E)-2,4-dimethyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate
CID 134903269
methyl 5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-oxopentanoate
CID 134918902
methyl 7-[(2R,3S)-2-(2-methylbut-3-en-2-yl)-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate
CID 134922413
methyl 7-[(2S,3S)-2-(3-methylbut-2-enyl)-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate
CID 134922459
Sarpong43
CID 139188011
Diethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-(2-methylprop-2-enyl)propanedioate
CID 176435360
diethyl (3aR,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 176435361
diethyl (3Z)-3-(3-trimethylsilylprop-2-ynylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 102095716
methyl (3R,3aR,7aR)-6-(acetyloxymethyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate
CID 102399512

Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aR,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxy-3-oxopropyl)-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate?
The IUPAC name of methyl (3R,3aR,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxy-3-oxopropyl)-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate (CID 102399514) is methyl (3R,3aR,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxy-3-oxopropyl)-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate.
What is the SMILES notation for methyl (3R,3aR,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxy-3-oxopropyl)-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate?
The canonical SMILES for methyl (3R,3aR,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxy-3-oxopropyl)-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate is COC(=O)CCC1=C[C@H]2CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C(=O)OC)CC1.
What is the InChIKey of methyl (3R,3aR,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxy-3-oxopropyl)-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate?
The InChIKey is LTYRBPBHYOXRSD-CBGDNZLLSA-N. The full InChI is InChI=1S/C21H36O5Si/c1-20(2,3)27(6,7)26-17-10-9-16-14-15(8-11-18(22)24-4)12-13-21(16,17)19(23)25-5/h14,16-17H,8-13H2,1-7H3/t16-,17-,21-/m1/s1.
What are the key properties of methyl (3R,3aR,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxy-3-oxopropyl)-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate?
methyl (3R,3aR,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxy-3-oxopropyl)-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate has a molecular weight of 396.60 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aR,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxy-3-oxopropyl)-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate is sourced from PubChem (CID 102399514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).