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

C21H36F2O2Si — CID 10738931

IUPAC(3aR,7aS)-1-[(2R)-5,5-difluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESC[C@H](CCC(F)(F)C(C)(C)O[Si](C)(C)C)C1=CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C21H36F2O2Si/c1-15(12-14-21(22,23)19(2,3)25-26(5,6)7)16-10-11-17-18(24)9-8-13-20(16,17)4/h10,15,17H,8-9,11-14H2,1-7H3/t15-,17+,20-/m1/s1
InChIKeyWKXPCGSSHAXTDL-OXFYSEKESA-N
MW386.60 g/mol
LogP6.37
Rot. Bonds7

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

(3aR,7aS)-1-[(2R)-5,5-difluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one (PubChem CID 10738931) has the molecular formula C21H36F2O2Si and a molecular weight of 386.60 g/mol. Its IUPAC name is (3aR,7aS)-1-[(2R)-5,5-difluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one.

Molecular Properties

Compound Name(3aR,7aS)-1-[(2R)-5,5-difluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
PubChem CID10738931
Molecular FormulaC21H36F2O2Si
Molecular Weight386.60 g/mol
Exact Mass386.25
IUPAC Name(3aR,7aS)-1-[(2R)-5,5-difluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESC[C@H](CCC(F)(F)C(C)(C)O[Si](C)(C)C)C1=CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C21H36F2O2Si/c1-15(12-14-21(22,23)19(2,3)25-26(5,6)7)16-10-11-17-18(24)9-8-13-20(16,17)4/h10,15,17H,8-9,11-14H2,1-7H3/t15-,17+,20-/m1/s1
InChIKeyWKXPCGSSHAXTDL-OXFYSEKESA-N
XLogP6.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.60
LogP ≤ 56.37
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 (3aR,7aS)-1-[(2R)-5,5-difluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
The IUPAC name of (3aR,7aS)-1-[(2R)-5,5-difluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one (CID 10738931) is (3aR,7aS)-1-[(2R)-5,5-difluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one.
What is the SMILES notation for (3aR,7aS)-1-[(2R)-5,5-difluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
The canonical SMILES for (3aR,7aS)-1-[(2R)-5,5-difluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one is C[C@H](CCC(F)(F)C(C)(C)O[Si](C)(C)C)C1=CC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of (3aR,7aS)-1-[(2R)-5,5-difluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
The InChIKey is WKXPCGSSHAXTDL-OXFYSEKESA-N. The full InChI is InChI=1S/C21H36F2O2Si/c1-15(12-14-21(22,23)19(2,3)25-26(5,6)7)16-10-11-17-18(24)9-8-13-20(16,17)4/h10,15,17H,8-9,11-14H2,1-7H3/t15-,17+,20-/m1/s1.
What are the key properties of (3aR,7aS)-1-[(2R)-5,5-difluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
(3aR,7aS)-1-[(2R)-5,5-difluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one has a molecular weight of 386.60 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1-[(2R)-5,5-difluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one is sourced from PubChem (CID 10738931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).