(3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one

C21H38O2Si — CID 57136843

IUPAC(3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESC[C@H](CCCC(C)(C)O[Si](C)(C)C)C1=CC[C@@H]2C(=O)CCC[C@@]12C
InChIInChI=1S/C21H38O2Si/c1-16(10-8-14-20(2,3)23-24(5,6)7)17-12-13-18-19(22)11-9-15-21(17,18)4/h12,16,18H,8-11,13-15H2,1-7H3/t16-,18-,21+/m1/s1
InChIKeyQDYZGVBJEKIJOV-BLIXFSHQSA-N
MW350.62 g/mol
LogP6.13
Rot. Bonds7

About (3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one

(3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one (PubChem CID 57136843) has the molecular formula C21H38O2Si and a molecular weight of 350.62 g/mol. Its IUPAC name is (3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one.

Molecular Properties

Compound Name(3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
PubChem CID57136843
Molecular FormulaC21H38O2Si
Molecular Weight350.62 g/mol
Exact Mass350.26
IUPAC Name(3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESC[C@H](CCCC(C)(C)O[Si](C)(C)C)C1=CC[C@@H]2C(=O)CCC[C@@]12C
InChIInChI=1S/C21H38O2Si/c1-16(10-8-14-20(2,3)23-24(5,6)7)17-12-13-18-19(22)11-9-15-21(17,18)4/h12,16,18H,8-11,13-15H2,1-7H3/t16-,18-,21+/m1/s1
InChIKeyQDYZGVBJEKIJOV-BLIXFSHQSA-N
XLogP6.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.62
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
The IUPAC name of (3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one (CID 57136843) is (3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one.
What is the SMILES notation for (3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
The canonical SMILES for (3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one is C[C@H](CCCC(C)(C)O[Si](C)(C)C)C1=CC[C@@H]2C(=O)CCC[C@@]12C.
What is the InChIKey of (3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
The InChIKey is QDYZGVBJEKIJOV-BLIXFSHQSA-N. The full InChI is InChI=1S/C21H38O2Si/c1-16(10-8-14-20(2,3)23-24(5,6)7)17-12-13-18-19(22)11-9-15-21(17,18)4/h12,16,18H,8-11,13-15H2,1-7H3/t16-,18-,21+/m1/s1.
What are the key properties of (3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
(3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one has a molecular weight of 350.62 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one is sourced from PubChem (CID 57136843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).