(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,7-tetrahydro-1H-inden-4-one

C24H44O2Si — CID 101049159

IUPAC(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,7-tetrahydro-1H-inden-4-one
SMILESCC[Si](CC)(CC)OC(C)(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(=O)C=CC[C@]12C
InChIInChI=1S/C24H44O2Si/c1-8-27(9-2,10-3)26-23(5,6)17-11-13-19(4)20-15-16-21-22(25)14-12-18-24(20,21)7/h12,14,19-21H,8-11,13,15-18H2,1-7H3/t19-,20-,21+,24-/m1/s1
InChIKeyROHYBGKQPYSROK-IUBSTNSRSA-N
MW392.70 g/mol
LogP7.15
Rot. Bonds10

About (1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,7-tetrahydro-1H-inden-4-one

(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,7-tetrahydro-1H-inden-4-one (PubChem CID 101049159) has the molecular formula C24H44O2Si and a molecular weight of 392.70 g/mol. Its IUPAC name is (1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,7-tetrahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,7-tetrahydro-1H-inden-4-one
PubChem CID101049159
Molecular FormulaC24H44O2Si
Molecular Weight392.70 g/mol
Exact Mass392.31
IUPAC Name(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,7-tetrahydro-1H-inden-4-one
SMILESCC[Si](CC)(CC)OC(C)(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(=O)C=CC[C@]12C
InChIInChI=1S/C24H44O2Si/c1-8-27(9-2,10-3)26-23(5,6)17-11-13-19(4)20-15-16-21-22(25)14-12-18-24(20,21)7/h12,14,19-21H,8-11,13,15-18H2,1-7H3/t19-,20-,21+,24-/m1/s1
InChIKeyROHYBGKQPYSROK-IUBSTNSRSA-N
XLogP7.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.70
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,7-tetrahydro-1H-inden-4-one?
The IUPAC name of (1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,7-tetrahydro-1H-inden-4-one (CID 101049159) is (1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,7-tetrahydro-1H-inden-4-one.
What is the SMILES notation for (1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,7-tetrahydro-1H-inden-4-one?
The canonical SMILES for (1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,7-tetrahydro-1H-inden-4-one is CC[Si](CC)(CC)OC(C)(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(=O)C=CC[C@]12C.
What is the InChIKey of (1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,7-tetrahydro-1H-inden-4-one?
The InChIKey is ROHYBGKQPYSROK-IUBSTNSRSA-N. The full InChI is InChI=1S/C24H44O2Si/c1-8-27(9-2,10-3)26-23(5,6)17-11-13-19(4)20-15-16-21-22(25)14-12-18-24(20,21)7/h12,14,19-21H,8-11,13,15-18H2,1-7H3/t19-,20-,21+,24-/m1/s1.
What are the key properties of (1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,7-tetrahydro-1H-inden-4-one?
(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,7-tetrahydro-1H-inden-4-one has a molecular weight of 392.70 g/mol, XLogP of 7.15, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,7-tetrahydro-1H-inden-4-one is sourced from PubChem (CID 101049159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).