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

C21H38O2Si — CID 10521850

IUPAC(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,7-tetrahydro-1H-inden-4-one
SMILESC[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2C(=O)C=CC[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/h9,11,16-18H,8,10,12-15H2,1-7H3/t16-,17-,18+,21-/m1/s1
InChIKeyDMFICAHGIOOFRF-DCXXXQMHSA-N
MW350.62 g/mol
LogP5.98
Rot. Bonds7

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

(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,7-tetrahydro-1H-inden-4-one (PubChem CID 10521850) has the molecular formula C21H38O2Si and a molecular weight of 350.62 g/mol. Its IUPAC name is (1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-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-trimethylsilyloxyheptan-2-yl]-2,3,3a,7-tetrahydro-1H-inden-4-one
PubChem CID10521850
Molecular FormulaC21H38O2Si
Molecular Weight350.62 g/mol
Exact Mass350.26
IUPAC Name(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,7-tetrahydro-1H-inden-4-one
SMILESC[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2C(=O)C=CC[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/h9,11,16-18H,8,10,12-15H2,1-7H3/t16-,17-,18+,21-/m1/s1
InChIKeyDMFICAHGIOOFRF-DCXXXQMHSA-N
XLogP5.98
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 ≤ 55.98
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-trimethylsilyloxyheptan-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-trimethylsilyloxyheptan-2-yl]-2,3,3a,7-tetrahydro-1H-inden-4-one (CID 10521850) is (1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-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-trimethylsilyloxyheptan-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-trimethylsilyloxyheptan-2-yl]-2,3,3a,7-tetrahydro-1H-inden-4-one is C[C@H](CCCC(C)(C)O[Si](C)(C)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-trimethylsilyloxyheptan-2-yl]-2,3,3a,7-tetrahydro-1H-inden-4-one?
The InChIKey is DMFICAHGIOOFRF-DCXXXQMHSA-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/h9,11,16-18H,8,10,12-15H2,1-7H3/t16-,17-,18+,21-/m1/s1.
What are the key properties of (1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,7-tetrahydro-1H-inden-4-one?
(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,7-tetrahydro-1H-inden-4-one has a molecular weight of 350.62 g/mol, XLogP of 5.98, 7 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-trimethylsilyloxyheptan-2-yl]-2,3,3a,7-tetrahydro-1H-inden-4-one is sourced from PubChem (CID 10521850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).