[(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R,5R)-5-acetyloxy-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate

C31H47FO5 — CID 88786523

About [(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R,5R)-5-acetyloxy-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate

[(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R,5R)-5-acetyloxy-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate (PubChem CID 88786523) has the molecular formula C31H47FO5 and a molecular weight of 518.71 g/mol. Its IUPAC name is [(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R,5R)-5-acetyloxy-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate.

Molecular Properties

• Compound Name: [(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R,5R)-5-acetyloxy-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate
• PubChem CID: 88786523
• Molecular Formula: C31H47FO5
• Molecular Weight: 518.71 g/mol
• Exact Mass: 518.34
• IUPAC Name: [(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R,5R)-5-acetyloxy-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate
• SMILES: C=C1/C(=C\C=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CC[C@@H](OC(C)=O)C(C)(C)F)C[C@@H](O)C[C@H]1OC(C)=O
• InChI: InChI=1S/C31H47FO5/c1-19(10-15-29(30(5,6)32)37-22(4)34)26-13-14-27-23(9-8-16-31(26,27)7)11-12-24-17-25(35)18-28(20(24)2)36-21(3)33/h11-12,19,25-29,35H,2,8-10,13-18H2,1,3-7H3/b23-11?,24-12-/t19-,25-,26-,27?,28-,29-,31-/m1/s1
• InChIKey: IKSLDTLPAUDTIF-UYRIMUAUSA-N
• XLogP: 6.79
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.71
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R,5R)-5-acetyloxy-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate?

The IUPAC name of [(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R,5R)-5-acetyloxy-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate (CID 88786523) is [(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R,5R)-5-acetyloxy-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate.

What is the SMILES notation for [(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R,5R)-5-acetyloxy-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate?

The canonical SMILES for [(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R,5R)-5-acetyloxy-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate is C=C1/C(=C\C=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CC[C@@H](OC(C)=O)C(C)(C)F)C[C@@H](O)C[C@H]1OC(C)=O.

What is the InChIKey of [(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R,5R)-5-acetyloxy-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate?

The InChIKey is IKSLDTLPAUDTIF-UYRIMUAUSA-N. The full InChI is InChI=1S/C31H47FO5/c1-19(10-15-29(30(5,6)32)37-22(4)34)26-13-14-27-23(9-8-16-31(26,27)7)11-12-24-17-25(35)18-28(20(24)2)36-21(3)33/h11-12,19,25-29,35H,2,8-10,13-18H2,1,3-7H3/b23-11?,24-12-/t19-,25-,26-,27?,28-,29-,31-/m1/s1.

What are the key properties of [(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R,5R)-5-acetyloxy-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate?

[(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R,5R)-5-acetyloxy-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate has a molecular weight of 518.71 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R,5R)-5-acetyloxy-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate is sourced from PubChem (CID 88786523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).