(4S,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

C22H34F6O2Si — CID 89221701

IUPAC(4S,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC[C@]12CCC[C@H](O)C1CCC2C1(C/C=C/C(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C22H34F6O2Si/c1-18-10-5-7-16(29)15(18)8-9-17(18)19(13-14-19)11-6-12-20(21(23,24)25,22(26,27)28)30-31(2,3)4/h6,12,15-17,29H,5,7-11,13-14H2,1-4H3/b12-6+/t15?,16-,17?,18-/m0/s1
InChIKeyZTSCVUJTPUZLGF-RITDQIRNSA-N
MW472.59 g/mol
LogP7.01
Rot. Bonds6

About (4S,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

(4S,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 89221701) has the molecular formula C22H34F6O2Si and a molecular weight of 472.59 g/mol. Its IUPAC name is (4S,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

Compound Name(4S,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
PubChem CID89221701
Molecular FormulaC22H34F6O2Si
Molecular Weight472.59 g/mol
Exact Mass472.22
IUPAC Name(4S,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC[C@]12CCC[C@H](O)C1CCC2C1(C/C=C/C(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C22H34F6O2Si/c1-18-10-5-7-16(29)15(18)8-9-17(18)19(13-14-19)11-6-12-20(21(23,24)25,22(26,27)28)30-31(2,3)4/h6,12,15-17,29H,5,7-11,13-14H2,1-4H3/b12-6+/t15?,16-,17?,18-/m0/s1
InChIKeyZTSCVUJTPUZLGF-RITDQIRNSA-N
XLogP7.01
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 57.01
H-Bond Donors ≤ 51
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 (4S,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The IUPAC name of (4S,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 89221701) is (4S,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.
What is the SMILES notation for (4S,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The canonical SMILES for (4S,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is C[C@]12CCC[C@H](O)C1CCC2C1(C/C=C/C(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of (4S,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The InChIKey is ZTSCVUJTPUZLGF-RITDQIRNSA-N. The full InChI is InChI=1S/C22H34F6O2Si/c1-18-10-5-7-16(29)15(18)8-9-17(18)19(13-14-19)11-6-12-20(21(23,24)25,22(26,27)28)30-31(2,3)4/h6,12,15-17,29H,5,7-11,13-14H2,1-4H3/b12-6+/t15?,16-,17?,18-/m0/s1.
What are the key properties of (4S,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
(4S,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 472.59 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 89221701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).