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

C21H30F6O2Si — CID 57010646

IUPAC(3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESC[C@H](CC=CC(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)C1=CC[C@@H]2C(=O)CCC[C@@]12C
InChIInChI=1S/C21H30F6O2Si/c1-14(15-10-11-16-17(28)9-7-12-18(15,16)2)8-6-13-19(20(22,23)24,21(25,26)27)29-30(3,4)5/h6,10,13-14,16H,7-9,11-12H2,1-5H3/t14-,16-,18+/m1/s1
InChIKeyKGBAEGVLPXEBGJ-KYJSFNMBSA-N
MW456.54 g/mol
LogP6.99
Rot. Bonds6

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

(3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one (PubChem CID 57010646) has the molecular formula C21H30F6O2Si and a molecular weight of 456.54 g/mol. Its IUPAC name is (3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one.

Molecular Properties

Compound Name(3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
PubChem CID57010646
Molecular FormulaC21H30F6O2Si
Molecular Weight456.54 g/mol
Exact Mass456.19
IUPAC Name(3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESC[C@H](CC=CC(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)C1=CC[C@@H]2C(=O)CCC[C@@]12C
InChIInChI=1S/C21H30F6O2Si/c1-14(15-10-11-16-17(28)9-7-12-18(15,16)2)8-6-13-19(20(22,23)24,21(25,26)27)29-30(3,4)5/h6,10,13-14,16H,7-9,11-12H2,1-5H3/t14-,16-,18+/m1/s1
InChIKeyKGBAEGVLPXEBGJ-KYJSFNMBSA-N
XLogP6.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 56.99
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)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
The IUPAC name of (3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one (CID 57010646) is (3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one.
What is the SMILES notation for (3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
The canonical SMILES for (3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one is C[C@H](CC=CC(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)C1=CC[C@@H]2C(=O)CCC[C@@]12C.
What is the InChIKey of (3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
The InChIKey is KGBAEGVLPXEBGJ-KYJSFNMBSA-N. The full InChI is InChI=1S/C21H30F6O2Si/c1-14(15-10-11-16-17(28)9-7-12-18(15,16)2)8-6-13-19(20(22,23)24,21(25,26)27)29-30(3,4)5/h6,10,13-14,16H,7-9,11-12H2,1-5H3/t14-,16-,18+/m1/s1.
What are the key properties of (3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
(3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one has a molecular weight of 456.54 g/mol, XLogP of 6.99, 6 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)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one is sourced from PubChem (CID 57010646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).