(6S)-6-[(1R,3S)-3-[3-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol

C38H66F6O3Si2 — CID 91555276

About (6S)-6-[(1R,3S)-3-[3-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol

(6S)-6-[(1R,3S)-3-[3-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol (PubChem CID 91555276) has the molecular formula C38H66F6O3Si2 and a molecular weight of 741.10 g/mol. Its IUPAC name is (6S)-6-[(1R,3S)-3-[3-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol.

Molecular Properties

• Compound Name: (6S)-6-[(1R,3S)-3-[3-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol
• PubChem CID: 91555276
• Molecular Formula: C38H66F6O3Si2
• Molecular Weight: 741.10 g/mol
• Exact Mass: 740.45
• IUPAC Name: (6S)-6-[(1R,3S)-3-[3-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol
• SMILES: C=C1C(=CC=C[C@@H]2CC[C@](C)([C@@H](C)CCCC(O)(C(F)(F)F)C(F)(F)F)C2(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C38H66F6O3Si2/c1-26(18-17-22-36(45,37(39,40)41)38(42,43)44)35(11)23-21-29(34(35,9)10)20-16-19-28-24-30(46-48(12,13)32(3,4)5)25-31(27(28)2)47-49(14,15)33(6,7)8/h16,19-20,26,29-31,45H,2,17-18,21-25H2,1,3-15H3/t26-,29+,30+,31-,35+/m0/s1
• InChIKey: YJJBTXNHHMNXRS-XJOUWZHTSA-N
• XLogP: 12.70
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.10
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(1R,3S)-3-[3-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol?

The IUPAC name of (6S)-6-[(1R,3S)-3-[3-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol (CID 91555276) is (6S)-6-[(1R,3S)-3-[3-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol.

What is the SMILES notation for (6S)-6-[(1R,3S)-3-[3-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol?

The canonical SMILES for (6S)-6-[(1R,3S)-3-[3-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol is C=C1C(=CC=C[C@@H]2CC[C@](C)([C@@H](C)CCCC(O)(C(F)(F)F)C(F)(F)F)C2(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (6S)-6-[(1R,3S)-3-[3-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol?

The InChIKey is YJJBTXNHHMNXRS-XJOUWZHTSA-N. The full InChI is InChI=1S/C38H66F6O3Si2/c1-26(18-17-22-36(45,37(39,40)41)38(42,43)44)35(11)23-21-29(34(35,9)10)20-16-19-28-24-30(46-48(12,13)32(3,4)5)25-31(27(28)2)47-49(14,15)33(6,7)8/h16,19-20,26,29-31,45H,2,17-18,21-25H2,1,3-15H3/t26-,29+,30+,31-,35+/m0/s1.

What are the key properties of (6S)-6-[(1R,3S)-3-[3-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol?

(6S)-6-[(1R,3S)-3-[3-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol has a molecular weight of 741.10 g/mol, XLogP of 12.70, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-[(1R,3S)-3-[3-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol is sourced from PubChem (CID 91555276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).