(1R,3aR,7aR)-1-[(2R)-5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C24H44F2O2Si — CID 164705730

IUPAC(1R,3aR,7aR)-1-[(2R)-5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC[Si](CC)(CC)OC(C)(C)C(F)(F)CC[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C24H44F2O2Si/c1-8-29(9-2,10-3)28-22(5,6)24(25,26)17-15-18(4)19-13-14-20-21(27)12-11-16-23(19,20)7/h18-20H,8-17H2,1-7H3/t18-,19-,20+,23-/m1/s1
InChIKeyHJTQDYPQLPFBHR-ISHFTEKXSA-N
MW430.70 g/mol
LogP7.62
Rot. Bonds10

About (1R,3aR,7aR)-1-[(2R)-5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(1R,3aR,7aR)-1-[(2R)-5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 164705730) has the molecular formula C24H44F2O2Si and a molecular weight of 430.70 g/mol. Its IUPAC name is (1R,3aR,7aR)-1-[(2R)-5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1R,3aR,7aR)-1-[(2R)-5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID164705730
Molecular FormulaC24H44F2O2Si
Molecular Weight430.70 g/mol
Exact Mass430.31
IUPAC Name(1R,3aR,7aR)-1-[(2R)-5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC[Si](CC)(CC)OC(C)(C)C(F)(F)CC[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C24H44F2O2Si/c1-8-29(9-2,10-3)28-22(5,6)24(25,26)17-15-18(4)19-13-14-20-21(27)12-11-16-23(19,20)7/h18-20H,8-17H2,1-7H3/t18-,19-,20+,23-/m1/s1
InChIKeyHJTQDYPQLPFBHR-ISHFTEKXSA-N
XLogP7.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.70
LogP ≤ 57.62
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)-1-[(2R)-5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1R,3aR,7aR)-1-[(2R)-5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 164705730) is (1R,3aR,7aR)-1-[(2R)-5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (1R,3aR,7aR)-1-[(2R)-5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1R,3aR,7aR)-1-[(2R)-5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CC[Si](CC)(CC)OC(C)(C)C(F)(F)CC[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of (1R,3aR,7aR)-1-[(2R)-5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is HJTQDYPQLPFBHR-ISHFTEKXSA-N. The full InChI is InChI=1S/C24H44F2O2Si/c1-8-29(9-2,10-3)28-22(5,6)24(25,26)17-15-18(4)19-13-14-20-21(27)12-11-16-23(19,20)7/h18-20H,8-17H2,1-7H3/t18-,19-,20+,23-/m1/s1.
What are the key properties of (1R,3aR,7aR)-1-[(2R)-5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1R,3aR,7aR)-1-[(2R)-5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 430.70 g/mol, XLogP of 7.62, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-1-[(2R)-5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 164705730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).