(3R)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(4S)-1,1,1-trifluoro-2,8-dihydroxy-4,8-dimethyl-2-(trifluoromethyl)nonan-4-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

C30H46F6O4 — CID 89080435

About (3R)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(4S)-1,1,1-trifluoro-2,8-dihydroxy-4,8-dimethyl-2-(trifluoromethyl)nonan-4-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

(3R)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(4S)-1,1,1-trifluoro-2,8-dihydroxy-4,8-dimethyl-2-(trifluoromethyl)nonan-4-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (PubChem CID 89080435) has the molecular formula C30H46F6O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is (3R)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(4S)-1,1,1-trifluoro-2,8-dihydroxy-4,8-dimethyl-2-(trifluoromethyl)nonan-4-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.

Molecular Properties

• Compound Name: (3R)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(4S)-1,1,1-trifluoro-2,8-dihydroxy-4,8-dimethyl-2-(trifluoromethyl)nonan-4-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
• PubChem CID: 89080435
• Molecular Formula: C30H46F6O4
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.33
• IUPAC Name: (3R)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(4S)-1,1,1-trifluoro-2,8-dihydroxy-4,8-dimethyl-2-(trifluoromethyl)nonan-4-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
• SMILES: CC(C)(O)CCC[C@@](C)(CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CCC2/C(=C/C=C3\CC(O)C[C@H](O)C3)CCC[C@@]21C
• InChI: InChI=1S/C30H46F6O4/c1-25(2,39)12-6-13-26(3,18-28(40,29(31,32)33)30(34,35)36)24-11-10-23-20(7-5-14-27(23,24)4)9-8-19-15-21(37)17-22(38)16-19/h8-9,21-24,37-40H,5-7,10-18H2,1-4H3/b19-8-,20-9+/t21-,22?,23?,24-,26+,27+/m1/s1
• InChIKey: WOHOPTPRFYSJDZ-TYCYXPSLSA-N
• XLogP: 7.15
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(4S)-1,1,1-trifluoro-2,8-dihydroxy-4,8-dimethyl-2-(trifluoromethyl)nonan-4-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

The IUPAC name of (3R)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(4S)-1,1,1-trifluoro-2,8-dihydroxy-4,8-dimethyl-2-(trifluoromethyl)nonan-4-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (CID 89080435) is (3R)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(4S)-1,1,1-trifluoro-2,8-dihydroxy-4,8-dimethyl-2-(trifluoromethyl)nonan-4-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.

What is the SMILES notation for (3R)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(4S)-1,1,1-trifluoro-2,8-dihydroxy-4,8-dimethyl-2-(trifluoromethyl)nonan-4-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

The canonical SMILES for (3R)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(4S)-1,1,1-trifluoro-2,8-dihydroxy-4,8-dimethyl-2-(trifluoromethyl)nonan-4-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is CC(C)(O)CCC[C@@](C)(CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CCC2/C(=C/C=C3\CC(O)C[C@H](O)C3)CCC[C@@]21C.

What is the InChIKey of (3R)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(4S)-1,1,1-trifluoro-2,8-dihydroxy-4,8-dimethyl-2-(trifluoromethyl)nonan-4-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

The InChIKey is WOHOPTPRFYSJDZ-TYCYXPSLSA-N. The full InChI is InChI=1S/C30H46F6O4/c1-25(2,39)12-6-13-26(3,18-28(40,29(31,32)33)30(34,35)36)24-11-10-23-20(7-5-14-27(23,24)4)9-8-19-15-21(37)17-22(38)16-19/h8-9,21-24,37-40H,5-7,10-18H2,1-4H3/b19-8-,20-9+/t21-,22?,23?,24-,26+,27+/m1/s1.

What are the key properties of (3R)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(4S)-1,1,1-trifluoro-2,8-dihydroxy-4,8-dimethyl-2-(trifluoromethyl)nonan-4-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

(3R)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(4S)-1,1,1-trifluoro-2,8-dihydroxy-4,8-dimethyl-2-(trifluoromethyl)nonan-4-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol has a molecular weight of 584.68 g/mol, XLogP of 7.15, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(4S)-1,1,1-trifluoro-2,8-dihydroxy-4,8-dimethyl-2-(trifluoromethyl)nonan-4-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 89080435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).