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

C33H48F2O6 — CID 88738738

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

[(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-acetyloxy-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate (PubChem CID 88738738) has the molecular formula C33H48F2O6 and a molecular weight of 578.74 g/mol. Its IUPAC name is [(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-acetyloxy-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate.

Molecular Properties

• Compound Name: [(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-acetyloxy-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate
• PubChem CID: 88738738
• Molecular Formula: C33H48F2O6
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.34
• IUPAC Name: [(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-acetyloxy-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCC(F)(F)C(C)(C)OC(C)=O)CC[C@@H]23)C[C@@H](OC(C)=O)C[C@@H]1OC(C)=O
• InChI: InChI=1S/C33H48F2O6/c1-20(15-17-33(34,35)31(6,7)41-24(5)38)28-13-14-29-25(10-9-16-32(28,29)8)11-12-26-18-27(39-22(3)36)19-30(21(26)2)40-23(4)37/h11-12,20,27-30H,2,9-10,13-19H2,1,3-8H3/b25-11+,26-12-/t20-,27-,28-,29+,30+,32-/m1/s1
• InChIKey: VREVZQGZXWJPJT-XQPFRAMVSA-N
• XLogP: 7.66
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-acetyloxy-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate (CID 88738738) is [(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-acetyloxy-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate.

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

The canonical SMILES for [(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-acetyloxy-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCC(F)(F)C(C)(C)OC(C)=O)CC[C@@H]23)C[C@@H](OC(C)=O)C[C@@H]1OC(C)=O.

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

The InChIKey is VREVZQGZXWJPJT-XQPFRAMVSA-N. The full InChI is InChI=1S/C33H48F2O6/c1-20(15-17-33(34,35)31(6,7)41-24(5)38)28-13-14-29-25(10-9-16-32(28,29)8)11-12-26-18-27(39-22(3)36)19-30(21(26)2)40-23(4)37/h11-12,20,27-30H,2,9-10,13-19H2,1,3-8H3/b25-11+,26-12-/t20-,27-,28-,29+,30+,32-/m1/s1.

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

[(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-acetyloxy-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate has a molecular weight of 578.74 g/mol, XLogP of 7.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-acetyloxy-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate is sourced from PubChem (CID 88738738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).