(6R)-6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-trimethylsilylheptan-2-one

C26H52O2Si2 — CID 134874966

IUPAC(6R)-6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-trimethylsilylheptan-2-one
SMILESCC(=O)C(CC[C@@H](C)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C)[Si](C)(C)C
InChIInChI=1S/C26H52O2Si2/c1-19(14-17-24(20(2)27)29(7,8)9)21-15-16-22-23(13-12-18-26(21,22)6)28-30(10,11)25(3,4)5/h19,21-24H,12-18H2,1-11H3/t19-,21?,22?,23+,24?,26-/m1/s1
InChIKeyKIGCFMIKGNPPNM-KANCSSRISA-N
MW452.87 g/mol
LogP8.31
Rot. Bonds8

About (6R)-6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-trimethylsilylheptan-2-one

(6R)-6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-trimethylsilylheptan-2-one (PubChem CID 134874966) has the molecular formula C26H52O2Si2 and a molecular weight of 452.87 g/mol. Its IUPAC name is (6R)-6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-trimethylsilylheptan-2-one.

Molecular Properties

Compound Name(6R)-6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-trimethylsilylheptan-2-one
PubChem CID134874966
Molecular FormulaC26H52O2Si2
Molecular Weight452.87 g/mol
Exact Mass452.35
IUPAC Name(6R)-6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-trimethylsilylheptan-2-one
SMILESCC(=O)C(CC[C@@H](C)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C)[Si](C)(C)C
InChIInChI=1S/C26H52O2Si2/c1-19(14-17-24(20(2)27)29(7,8)9)21-15-16-22-23(13-12-18-26(21,22)6)28-30(10,11)25(3,4)5/h19,21-24H,12-18H2,1-11H3/t19-,21?,22?,23+,24?,26-/m1/s1
InChIKeyKIGCFMIKGNPPNM-KANCSSRISA-N
XLogP8.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.87
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6R)-6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-trimethylsilylheptan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(S)-2-[(1R,3aR,4S,7aR)-4-(tert-butyl-dimethylsilanyloxy)-7a-methyl-octahydro-inden-1-yl]-propan-1-al
CID 10853465
(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 11808158
(2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal
CID 10687463
(1R,3aR,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11174748
Triethyl(((1R,3AR,4S,7AR)-7A-methyl-1-((S)-1-((triethylsilyl)oxy)propan-2-YL)octahydro-1H-inden-4-YL)oxy)silane
CID 140459709
(1R,3aR,7aR)-7a-methyl-1-[(2R,5R)-6-methyl-5-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 156904489
(2S)-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-fluoropropanal
CID 88317756
(2R)-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-fluoropropanal
CID 88318090
ethyl 5-[(4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluorohexanoate
CID 153284673
(1R,3aR,7aR)-1-[(2S,3S)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 168232549
methyl (4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluoropentanoate
CID 168232550
(1R,3aR,7aR)-1-[(2S,3R)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 168232560

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-trimethylsilylheptan-2-one?
The IUPAC name of (6R)-6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-trimethylsilylheptan-2-one (CID 134874966) is (6R)-6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-trimethylsilylheptan-2-one.
What is the SMILES notation for (6R)-6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-trimethylsilylheptan-2-one?
The canonical SMILES for (6R)-6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-trimethylsilylheptan-2-one is CC(=O)C(CC[C@@H](C)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C)[Si](C)(C)C.
What is the InChIKey of (6R)-6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-trimethylsilylheptan-2-one?
The InChIKey is KIGCFMIKGNPPNM-KANCSSRISA-N. The full InChI is InChI=1S/C26H52O2Si2/c1-19(14-17-24(20(2)27)29(7,8)9)21-15-16-22-23(13-12-18-26(21,22)6)28-30(10,11)25(3,4)5/h19,21-24H,12-18H2,1-11H3/t19-,21?,22?,23+,24?,26-/m1/s1.
What are the key properties of (6R)-6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-trimethylsilylheptan-2-one?
(6R)-6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-trimethylsilylheptan-2-one has a molecular weight of 452.87 g/mol, XLogP of 8.31, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-trimethylsilylheptan-2-one is sourced from PubChem (CID 134874966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).