7-[(1R,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-ethyl-3-hydroxyoctan-4-one

C26H50O3Si — CID 140656104

IUPAC7-[(1R,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-ethyl-3-hydroxyoctan-4-one
SMILESCCC(O)(CC)C(=O)CCC(C)[C@H]1CCC2C(O[Si](CC)(CC)CC)CCC[C@@]21C
InChIInChI=1S/C26H50O3Si/c1-8-26(28,9-2)24(27)18-15-20(6)21-16-17-22-23(14-13-19-25(21,22)7)29-30(10-3,11-4)12-5/h20-23,28H,8-19H2,1-7H3/t20?,21-,22?,23?,25-/m1/s1
InChIKeyXIOBPZRKLSOBBJ-UEIJXTNOSA-N
MW438.77 g/mol
LogP7.13
Rot. Bonds12

About 7-[(1R,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-ethyl-3-hydroxyoctan-4-one

7-[(1R,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-ethyl-3-hydroxyoctan-4-one (PubChem CID 140656104) has the molecular formula C26H50O3Si and a molecular weight of 438.77 g/mol. Its IUPAC name is 7-[(1R,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-ethyl-3-hydroxyoctan-4-one.

Molecular Properties

Compound Name7-[(1R,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-ethyl-3-hydroxyoctan-4-one
PubChem CID140656104
Molecular FormulaC26H50O3Si
Molecular Weight438.77 g/mol
Exact Mass438.35
IUPAC Name7-[(1R,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-ethyl-3-hydroxyoctan-4-one
SMILESCCC(O)(CC)C(=O)CCC(C)[C@H]1CCC2C(O[Si](CC)(CC)CC)CCC[C@@]21C
InChIInChI=1S/C26H50O3Si/c1-8-26(28,9-2)24(27)18-15-20(6)21-16-17-22-23(14-13-19-25(21,22)7)29-30(10-3,11-4)12-5/h20-23,28H,8-19H2,1-7H3/t20?,21-,22?,23?,25-/m1/s1
InChIKeyXIOBPZRKLSOBBJ-UEIJXTNOSA-N
XLogP7.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.77
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[(1R,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-ethyl-3-hydroxyoctan-4-one with MolForge

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Related Compounds

6-[(7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one
CID 70935610
6-[(1R,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one
CID 140656100
(3S)-3-[(1R,3aR,4S)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butan-1-ol
CID 70991775
6-[(7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one
CID 70935598
(3R)-3-[(3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanal
CID 140609927
4-[(1R,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanenitrile
CID 174053985
6-[(7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylhept-3-yn-2-ol
CID 140598317
[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane
CID 58696807
ethyl (5R)-5-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
CID 171618428
[(1R,3aR,4S,7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 67747448
(2R,6R)-6-[(1R,7aS)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoic acid
CID 70184446
2-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol
CID 58906178

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-ethyl-3-hydroxyoctan-4-one?
The IUPAC name of 7-[(1R,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-ethyl-3-hydroxyoctan-4-one (CID 140656104) is 7-[(1R,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-ethyl-3-hydroxyoctan-4-one.
What is the SMILES notation for 7-[(1R,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-ethyl-3-hydroxyoctan-4-one?
The canonical SMILES for 7-[(1R,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-ethyl-3-hydroxyoctan-4-one is CCC(O)(CC)C(=O)CCC(C)[C@H]1CCC2C(O[Si](CC)(CC)CC)CCC[C@@]21C.
What is the InChIKey of 7-[(1R,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-ethyl-3-hydroxyoctan-4-one?
The InChIKey is XIOBPZRKLSOBBJ-UEIJXTNOSA-N. The full InChI is InChI=1S/C26H50O3Si/c1-8-26(28,9-2)24(27)18-15-20(6)21-16-17-22-23(14-13-19-25(21,22)7)29-30(10-3,11-4)12-5/h20-23,28H,8-19H2,1-7H3/t20?,21-,22?,23?,25-/m1/s1.
What are the key properties of 7-[(1R,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-ethyl-3-hydroxyoctan-4-one?
7-[(1R,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-ethyl-3-hydroxyoctan-4-one has a molecular weight of 438.77 g/mol, XLogP of 7.13, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-ethyl-3-hydroxyoctan-4-one is sourced from PubChem (CID 140656104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).