(3S,5Z)-5-[(2E)-2-[(7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;(7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1S,3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;methane;oxolane

C88H127F12O9PSi3 — CID 158580863

About (3S,5Z)-5-[(2E)-2-[(7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;(7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1S,3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;methane;oxolane

(3S,5Z)-5-[(2E)-2-[(7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;(7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1S,3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;methane;oxolane (PubChem CID 158580863) has the molecular formula C88H127F12O9PSi3 and a molecular weight of 1672.18 g/mol. Its IUPAC name is (3S,5Z)-5-[(2E)-2-[(7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;(7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1S,3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;methane;oxolane.

Molecular Properties

• Compound Name: (3S,5Z)-5-[(2E)-2-[(7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;(7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1S,3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;methane;oxolane
• PubChem CID: 158580863
• Molecular Formula: C88H127F12O9PSi3
• Molecular Weight: 1672.18 g/mol
• Exact Mass: 1670.83
• IUPAC Name: (3S,5Z)-5-[(2E)-2-[(7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;(7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1S,3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;methane;oxolane
• SMILES: C.C1CCOC1.C=C1/C(=C\C=C2/CCC[C@]3(C)C(C4(C/C=C\C(O)(C(F)(F)F)C(F)(F)F)CC4)=CCC23)CC(O)C[C@@H]1O.C=C1/C(=C\CP(=O)(c2ccccc2)c2ccccc2)CC(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.C[C@]12CCCC(=O)C1CC=C2C1(C/C=C\C(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)CC1
• InChI: InChI=1S/C33H51O3PSi2.C28H34F6O3.C22H30F6O2Si.C4H8O.CH4/c1-26-27(22-23-37(34,29-18-14-12-15-19-29)30-20-16-13-17-21-30)24-28(35-38(8,9)32(2,3)4)25-31(26)36-39(10,11)33(5,6)7;1-17-19(15-20(35)16-22(17)36)7-6-18-5-3-10-24(2)21(18)8-9-23(24)25(13-14-25)11-4-12-26(37,27(29,30)31)28(32,33)34;1-18-10-5-7-16(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;1-2-4-5-3-1;/h12-22,28,31H,1,23-25H2,2-11H3;4,6-7,9,12,20-22,35-37H,1,3,5,8,10-11,13-16H2,2H3;6,9,12,15H,5,7-8,10-11,13-14H2,1-4H3;1-4H2;1H4/b27-22-;12-4-,18-6+,19-7-;12-6-;;/t28?,31-;20?,21?,22-,24-;15?,18-;;/m000../s1
• InChIKey: HTFWJOLLGCVCKF-QHBCKUSMSA-N
• XLogP: 24.25
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1672.18
LogP ≤ 5	24.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5Z)-5-[(2E)-2-[(7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;(7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1S,3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;methane;oxolane?

The IUPAC name of (3S,5Z)-5-[(2E)-2-[(7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;(7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1S,3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;methane;oxolane (CID 158580863) is (3S,5Z)-5-[(2E)-2-[(7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;(7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1S,3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;methane;oxolane.

What is the SMILES notation for (3S,5Z)-5-[(2E)-2-[(7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;(7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1S,3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;methane;oxolane?

The canonical SMILES for (3S,5Z)-5-[(2E)-2-[(7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;(7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1S,3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;methane;oxolane is C.C1CCOC1.C=C1/C(=C\C=C2/CCC[C@]3(C)C(C4(C/C=C\C(O)(C(F)(F)F)C(F)(F)F)CC4)=CCC23)CC(O)C[C@@H]1O.C=C1/C(=C\CP(=O)(c2ccccc2)c2ccccc2)CC(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.C[C@]12CCCC(=O)C1CC=C2C1(C/C=C\C(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)CC1.

What is the InChIKey of (3S,5Z)-5-[(2E)-2-[(7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;(7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1S,3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;methane;oxolane?

The InChIKey is HTFWJOLLGCVCKF-QHBCKUSMSA-N. The full InChI is InChI=1S/C33H51O3PSi2.C28H34F6O3.C22H30F6O2Si.C4H8O.CH4/c1-26-27(22-23-37(34,29-18-14-12-15-19-29)30-20-16-13-17-21-30)24-28(35-38(8,9)32(2,3)4)25-31(26)36-39(10,11)33(5,6)7;1-17-19(15-20(35)16-22(17)36)7-6-18-5-3-10-24(2)21(18)8-9-23(24)25(13-14-25)11-4-12-26(37,27(29,30)31)28(32,33)34;1-18-10-5-7-16(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;1-2-4-5-3-1;/h12-22,28,31H,1,23-25H2,2-11H3;4,6-7,9,12,20-22,35-37H,1,3,5,8,10-11,13-16H2,2H3;6,9,12,15H,5,7-8,10-11,13-14H2,1-4H3;1-4H2;1H4/b27-22-;12-4-,18-6+,19-7-;12-6-;;/t28?,31-;20?,21?,22-,24-;15?,18-;;/m000../s1.

What are the key properties of (3S,5Z)-5-[(2E)-2-[(7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;(7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1S,3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;methane;oxolane?

(3S,5Z)-5-[(2E)-2-[(7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;(7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1S,3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;methane;oxolane has a molecular weight of 1672.18 g/mol, XLogP of 24.25, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5Z)-5-[(2E)-2-[(7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;(7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1S,3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;methane;oxolane is sourced from PubChem (CID 158580863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).