(7aR)-1-[(6S)-2-hydroxy-2,10-dimethyl-3-oxo-10-trimethylsilyloxyundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C26H48O4Si — CID 71126293

IUPAC(7aR)-1-[(6S)-2-hydroxy-2,10-dimethyl-3-oxo-10-trimethylsilyloxyundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC(C)(CCC[C@@H](CCC(=O)C(C)(C)O)C1CCC2C(=O)CCC[C@@]21C)O[Si](C)(C)C
InChIInChI=1S/C26H48O4Si/c1-24(2,30-31(6,7)8)17-9-11-19(13-16-23(28)25(3,4)29)20-14-15-21-22(27)12-10-18-26(20,21)5/h19-21,29H,9-18H2,1-8H3/t19-,20?,21?,26+/m0/s1
InChIKeyWRQQQMSNLGNARY-IPIAOWEISA-N
MW452.75 g/mol
LogP6.31
Rot. Bonds11

About (7aR)-1-[(6S)-2-hydroxy-2,10-dimethyl-3-oxo-10-trimethylsilyloxyundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(7aR)-1-[(6S)-2-hydroxy-2,10-dimethyl-3-oxo-10-trimethylsilyloxyundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 71126293) has the molecular formula C26H48O4Si and a molecular weight of 452.75 g/mol. Its IUPAC name is (7aR)-1-[(6S)-2-hydroxy-2,10-dimethyl-3-oxo-10-trimethylsilyloxyundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(7aR)-1-[(6S)-2-hydroxy-2,10-dimethyl-3-oxo-10-trimethylsilyloxyundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID71126293
Molecular FormulaC26H48O4Si
Molecular Weight452.75 g/mol
Exact Mass452.33
IUPAC Name(7aR)-1-[(6S)-2-hydroxy-2,10-dimethyl-3-oxo-10-trimethylsilyloxyundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC(C)(CCC[C@@H](CCC(=O)C(C)(C)O)C1CCC2C(=O)CCC[C@@]21C)O[Si](C)(C)C
InChIInChI=1S/C26H48O4Si/c1-24(2,30-31(6,7)8)17-9-11-19(13-16-23(28)25(3,4)29)20-14-15-21-22(27)12-10-18-26(20,21)5/h19-21,29H,9-18H2,1-8H3/t19-,20?,21?,26+/m0/s1
InChIKeyWRQQQMSNLGNARY-IPIAOWEISA-N
XLogP6.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.75
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7aR)-1-[(6S)-2-hydroxy-2,10-dimethyl-3-oxo-10-trimethylsilyloxyundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one with MolForge

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Launch Full Analysis

Related Compounds

(1R,3aR,7aR)-1-[(2R,5R)-5-fluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 13991069
(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
(1R,7AR)-1-((R)-6-Hydroxy-6-methylheptan-2-YL)-7A-methylhexahydro-1H-inden-4(2H)-one
CID 58215526
(1R,3aR,7aR)-7a-methyl-1-[(6S)-7,7,7-trifluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 57295691
(1R,3aR,7aR)-7a-methyl-1-[(6R)-7,7,7-trifluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 70400120
1-[(2R)-5-fluoro-6-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 130369928
(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
(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
(1R,3aR,7aR)-1-[(2R,5S)-5-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 168232575
(1R,3aR,7aR)-1-[(2R,5R)-5-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 168232592
(1R,3aR,7aR)-1-[(2R)-7-fluoro-6-(fluoromethyl)-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 168232615
(1R,3aR,7aR)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 172550758

Frequently Asked Questions

What is the IUPAC name of (7aR)-1-[(6S)-2-hydroxy-2,10-dimethyl-3-oxo-10-trimethylsilyloxyundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (7aR)-1-[(6S)-2-hydroxy-2,10-dimethyl-3-oxo-10-trimethylsilyloxyundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 71126293) is (7aR)-1-[(6S)-2-hydroxy-2,10-dimethyl-3-oxo-10-trimethylsilyloxyundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (7aR)-1-[(6S)-2-hydroxy-2,10-dimethyl-3-oxo-10-trimethylsilyloxyundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (7aR)-1-[(6S)-2-hydroxy-2,10-dimethyl-3-oxo-10-trimethylsilyloxyundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CC(C)(CCC[C@@H](CCC(=O)C(C)(C)O)C1CCC2C(=O)CCC[C@@]21C)O[Si](C)(C)C.
What is the InChIKey of (7aR)-1-[(6S)-2-hydroxy-2,10-dimethyl-3-oxo-10-trimethylsilyloxyundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is WRQQQMSNLGNARY-IPIAOWEISA-N. The full InChI is InChI=1S/C26H48O4Si/c1-24(2,30-31(6,7)8)17-9-11-19(13-16-23(28)25(3,4)29)20-14-15-21-22(27)12-10-18-26(20,21)5/h19-21,29H,9-18H2,1-8H3/t19-,20?,21?,26+/m0/s1.
What are the key properties of (7aR)-1-[(6S)-2-hydroxy-2,10-dimethyl-3-oxo-10-trimethylsilyloxyundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(7aR)-1-[(6S)-2-hydroxy-2,10-dimethyl-3-oxo-10-trimethylsilyloxyundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 452.75 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-1-[(6S)-2-hydroxy-2,10-dimethyl-3-oxo-10-trimethylsilyloxyundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 71126293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).