methyl 3-[(1S,3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate

C20H36O4Si — CID 10499287

IUPACmethyl 3-[(1S,3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate
SMILESCOC(=O)CC[C@@H]1C(=O)CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C20H36O4Si/c1-19(2,3)25(6,7)24-17-10-9-15-14(8-11-18(22)23-5)16(21)12-13-20(15,17)4/h14-15,17H,8-13H2,1-7H3/t14-,15-,17-,20-/m0/s1
InChIKeyRBBLLDBQMGPCCM-PYWIUJKZSA-N
MW368.59 g/mol
LogP4.73
Rot. Bonds5

About methyl 3-[(1S,3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate

methyl 3-[(1S,3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate (PubChem CID 10499287) has the molecular formula C20H36O4Si and a molecular weight of 368.59 g/mol. Its IUPAC name is methyl 3-[(1S,3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate
PubChem CID10499287
Molecular FormulaC20H36O4Si
Molecular Weight368.59 g/mol
Exact Mass368.24
IUPAC Namemethyl 3-[(1S,3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate
SMILESCOC(=O)CC[C@@H]1C(=O)CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C20H36O4Si/c1-19(2,3)25(6,7)24-17-10-9-15-14(8-11-18(22)23-5)16(21)12-13-20(15,17)4/h14-15,17H,8-13H2,1-7H3/t14-,15-,17-,20-/m0/s1
InChIKeyRBBLLDBQMGPCCM-PYWIUJKZSA-N
XLogP4.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.59
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[(1S,3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate with MolForge

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Related Compounds

(1S,3aS,4S,7aS)-1-(tert-butoxy)-4-{3-[(tert-butyldimethylsilyl)oxy]propyl}-7a-methyl-octahydro-1H-inden-5-one
CID 15098340
(3aS,5aR,6R,8aR,8bR)-6-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione
CID 46894182
ethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate
CID 56956398
(3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 56958737
(2S,3S,3aR,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
CID 62706454
methyl (1S,2S,6R,7S,8R,9S,14R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,14-dimethyl-4-oxotricyclo[5.4.3.01,8]tetradecane-7-carboxylate
CID 71697898
[2-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] acetate
CID 101743208
4-(3-Methoxy-3-oxopropyl)-7a-methyl-5-oxooctahydro-1H-inden-1-yl 3-(7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl)propanoate
CID 613434
methyl 4-[(3S,3aR,7S,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]butanoate
CID 10872977
[(1R,2R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl] acetate
CID 10982477
[4-(7-acetyloxy-3-oxooctyl)-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl] acetate
CID 21501116
[(1S,3aR,7aS)-4-[(7R)-7-acetyloxy-3-oxooctyl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl] acetate
CID 22794157

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate?
The IUPAC name of methyl 3-[(1S,3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate (CID 10499287) is methyl 3-[(1S,3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate.
What is the SMILES notation for methyl 3-[(1S,3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate?
The canonical SMILES for methyl 3-[(1S,3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate is COC(=O)CC[C@@H]1C(=O)CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12.
What is the InChIKey of methyl 3-[(1S,3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate?
The InChIKey is RBBLLDBQMGPCCM-PYWIUJKZSA-N. The full InChI is InChI=1S/C20H36O4Si/c1-19(2,3)25(6,7)24-17-10-9-15-14(8-11-18(22)23-5)16(21)12-13-20(15,17)4/h14-15,17H,8-13H2,1-7H3/t14-,15-,17-,20-/m0/s1.
What are the key properties of methyl 3-[(1S,3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate?
methyl 3-[(1S,3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate has a molecular weight of 368.59 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate is sourced from PubChem (CID 10499287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).