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

C24H45FO2Si — CID 174105753

IUPAC(1R,3aR,7aR)-1-(5-fluoro-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)CCC(C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C24H45FO2Si/c1-8-28(9-2,10-3)27-23(5,6)22(25)16-13-18(4)19-14-15-20-21(26)12-11-17-24(19,20)7/h18-20,22H,8-17H2,1-7H3/t18?,19-,20+,22?,24-/m1/s1
InChIKeyPQURPAKERSFYEK-GMBQABAHSA-N
MW412.71 g/mol
LogP7.33
Rot. Bonds10

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

(1R,3aR,7aR)-1-(5-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 174105753) has the molecular formula C24H45FO2Si and a molecular weight of 412.71 g/mol. Its IUPAC name is (1R,3aR,7aR)-1-(5-fluoro-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-(5-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID174105753
Molecular FormulaC24H45FO2Si
Molecular Weight412.71 g/mol
Exact Mass412.32
IUPAC Name(1R,3aR,7aR)-1-(5-fluoro-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)CCC(C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C24H45FO2Si/c1-8-28(9-2,10-3)27-23(5,6)22(25)16-13-18(4)19-14-15-20-21(26)12-11-17-24(19,20)7/h18-20,22H,8-17H2,1-7H3/t18?,19-,20+,22?,24-/m1/s1
InChIKeyPQURPAKERSFYEK-GMBQABAHSA-N
XLogP7.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.71
LogP ≤ 57.33
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-(5-fluoro-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-(5-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 174105753) is (1R,3aR,7aR)-1-(5-fluoro-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-(5-fluoro-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-(5-fluoro-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)CCC(C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of (1R,3aR,7aR)-1-(5-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is PQURPAKERSFYEK-GMBQABAHSA-N. The full InChI is InChI=1S/C24H45FO2Si/c1-8-28(9-2,10-3)27-23(5,6)22(25)16-13-18(4)19-14-15-20-21(26)12-11-17-24(19,20)7/h18-20,22H,8-17H2,1-7H3/t18?,19-,20+,22?,24-/m1/s1.
What are the key properties of (1R,3aR,7aR)-1-(5-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1R,3aR,7aR)-1-(5-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 412.71 g/mol, XLogP of 7.33, 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-(5-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 174105753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).