(Z,2R,8E)-8-[(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]-6-ethenyloct-6-ene-2,4-diol

C29H38F6O3 — CID 89364452

About (Z,2R,8E)-8-[(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]-6-ethenyloct-6-ene-2,4-diol

(Z,2R,8E)-8-[(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]-6-ethenyloct-6-ene-2,4-diol (PubChem CID 89364452) has the molecular formula C29H38F6O3 and a molecular weight of 548.61 g/mol. Its IUPAC name is (Z,2R,8E)-8-[(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]-6-ethenyloct-6-ene-2,4-diol.

Molecular Properties

• Compound Name: (Z,2R,8E)-8-[(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]-6-ethenyloct-6-ene-2,4-diol
• PubChem CID: 89364452
• Molecular Formula: C29H38F6O3
• Molecular Weight: 548.61 g/mol
• Exact Mass: 548.27
• IUPAC Name: (Z,2R,8E)-8-[(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]-6-ethenyloct-6-ene-2,4-diol
• SMILES: C=C/C(=C\C=C1/CCC[C@]2(C)C(C3(C/C=C\C(O)(C(F)(F)F)C(F)(F)F)CC3)=CCC12)CC(O)C[C@@H](C)O
• InChI: InChI=1S/C29H38F6O3/c1-4-20(18-22(37)17-19(2)36)8-9-21-7-5-12-25(3)23(21)10-11-24(25)26(15-16-26)13-6-14-27(38,28(30,31)32)29(33,34)35/h4,6,8-9,11,14,19,22-23,36-38H,1,5,7,10,12-13,15-18H2,2-3H3/b14-6-,20-8+,21-9+/t19-,22?,23?,25+/m1/s1
• InChIKey: BNJKUXLWFQFRCA-YQJFZHFJSA-N
• XLogP: 7.27
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.61
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z,2R,8E)-8-[(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]-6-ethenyloct-6-ene-2,4-diol?

The IUPAC name of (Z,2R,8E)-8-[(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]-6-ethenyloct-6-ene-2,4-diol (CID 89364452) is (Z,2R,8E)-8-[(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]-6-ethenyloct-6-ene-2,4-diol.

What is the SMILES notation for (Z,2R,8E)-8-[(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]-6-ethenyloct-6-ene-2,4-diol?

The canonical SMILES for (Z,2R,8E)-8-[(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]-6-ethenyloct-6-ene-2,4-diol is C=C/C(=C\C=C1/CCC[C@]2(C)C(C3(C/C=C\C(O)(C(F)(F)F)C(F)(F)F)CC3)=CCC12)CC(O)C[C@@H](C)O.

What is the InChIKey of (Z,2R,8E)-8-[(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]-6-ethenyloct-6-ene-2,4-diol?

The InChIKey is BNJKUXLWFQFRCA-YQJFZHFJSA-N. The full InChI is InChI=1S/C29H38F6O3/c1-4-20(18-22(37)17-19(2)36)8-9-21-7-5-12-25(3)23(21)10-11-24(25)26(15-16-26)13-6-14-27(38,28(30,31)32)29(33,34)35/h4,6,8-9,11,14,19,22-23,36-38H,1,5,7,10,12-13,15-18H2,2-3H3/b14-6-,20-8+,21-9+/t19-,22?,23?,25+/m1/s1.

What are the key properties of (Z,2R,8E)-8-[(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]-6-ethenyloct-6-ene-2,4-diol?

(Z,2R,8E)-8-[(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]-6-ethenyloct-6-ene-2,4-diol has a molecular weight of 548.61 g/mol, XLogP of 7.27, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,2R,8E)-8-[(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]-6-ethenyloct-6-ene-2,4-diol is sourced from PubChem (CID 89364452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).