ethyl (3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate

C20H38O4Si — CID 134945280

IUPACethyl (3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate
SMILESCCOC(=O)C1C[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C)[C@]2(C)C1O
InChIInChI=1S/C20H38O4Si/c1-9-23-18(22)16-12-14-11-15(24-25(7,8)19(3,4)5)10-13(2)20(14,6)17(16)21/h13-17,21H,9-12H2,1-8H3/t13-,14+,15+,16?,17?,20+/m1/s1
InChIKeyBJOSAVHFXHIDRF-BGDAZGCLSA-N
MW370.61 g/mol
LogP4.37
Rot. Bonds4

About ethyl (3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate

ethyl (3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate (PubChem CID 134945280) has the molecular formula C20H38O4Si and a molecular weight of 370.61 g/mol. Its IUPAC name is ethyl (3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate
PubChem CID134945280
Molecular FormulaC20H38O4Si
Molecular Weight370.61 g/mol
Exact Mass370.25
IUPAC Nameethyl (3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate
SMILESCCOC(=O)C1C[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C)[C@]2(C)C1O
InChIInChI=1S/C20H38O4Si/c1-9-23-18(22)16-12-14-11-15(24-25(7,8)19(3,4)5)10-13(2)20(14,6)17(16)21/h13-17,21H,9-12H2,1-8H3/t13-,14+,15+,16?,17?,20+/m1/s1
InChIKeyBJOSAVHFXHIDRF-BGDAZGCLSA-N
XLogP4.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.61
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate with MolForge

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Related Compounds

ethyl 5-[(4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluoro-3-hydroxyhexanoate
CID 153284672
ethyl 5-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluoro-3-hydroxyhexanoate
CID 162540232
methyl (4R)-4-[(3R,5R,7R,8S,9S,10S,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-7,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 12112085
ethyl 5-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-9-hydroxy-5,9-dimethyldecanoate
CID 57655603
methyl (1S,3aS,4S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
CID 58379412
4-[1-[4-[Tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]-2-ethoxycarbonylbutanoic acid
CID 68572099
5-[(1R,3aR,4S,7aR)-4-(tert-Butyl-dimethyl-silanyloxy)-7a-methyl-octahydro-inden-1-yl]-9-hydroxy-5,9-dimethyl-decanoic acid ethyl ester
CID 68585375
(3-hydroxy-3-methylbutyl) (1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate
CID 69916811
ethyl (3S,5R)-5-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxyhexanoate
CID 172550760
methyl (3aS,4S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
CID 173725774
methyl (4R)-4-[(1R,8R,9R,10R,11S)-5-[tert-butyl(dimethyl)silyl]oxy-8-ethyl-9-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoate
CID 173864378
methyl (4R)-4-[(1R,9R,11S,14R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoate
CID 173864970

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate?
The IUPAC name of ethyl (3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate (CID 134945280) is ethyl (3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate.
What is the SMILES notation for ethyl (3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate?
The canonical SMILES for ethyl (3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate is CCOC(=O)C1C[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C)[C@]2(C)C1O.
What is the InChIKey of ethyl (3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate?
The InChIKey is BJOSAVHFXHIDRF-BGDAZGCLSA-N. The full InChI is InChI=1S/C20H38O4Si/c1-9-23-18(22)16-12-14-11-15(24-25(7,8)19(3,4)5)10-13(2)20(14,6)17(16)21/h13-17,21H,9-12H2,1-8H3/t13-,14+,15+,16?,17?,20+/m1/s1.
What are the key properties of ethyl (3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate?
ethyl (3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate has a molecular weight of 370.61 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate is sourced from PubChem (CID 134945280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).