1-[1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]-2,2,3,3,3-pentafluoropropan-1-one

C30H39F5O4 — CID 57208166

About 1-[1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]-2,2,3,3,3-pentafluoropropan-1-one

1-[1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]-2,2,3,3,3-pentafluoropropan-1-one (PubChem CID 57208166) has the molecular formula C30H39F5O4 and a molecular weight of 558.63 g/mol. Its IUPAC name is 1-[1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]-2,2,3,3,3-pentafluoropropan-1-one.

Molecular Properties

• Compound Name: 1-[1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]-2,2,3,3,3-pentafluoropropan-1-one
• PubChem CID: 57208166
• Molecular Formula: C30H39F5O4
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.28
• IUPAC Name: 1-[1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]-2,2,3,3,3-pentafluoropropan-1-one
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C=C[C@H](O)C4(C(=O)C(F)(F)C(F)(F)F)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C30H39F5O4/c1-17(6-11-25(38)28(13-14-28)26(39)29(31,32)30(33,34)35)22-9-10-23-19(5-4-12-27(22,23)3)7-8-20-15-21(36)16-24(37)18(20)2/h6-8,11,17,21-25,36-38H,2,4-5,9-10,12-16H2,1,3H3/t17-,21-,22-,23+,24+,25+,27-/m1/s1
• InChIKey: XPOFACBFJRCUTB-QZEFAAEISA-N
• XLogP: 6.23
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]-2,2,3,3,3-pentafluoropropan-1-one?

The IUPAC name of 1-[1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]-2,2,3,3,3-pentafluoropropan-1-one (CID 57208166) is 1-[1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]-2,2,3,3,3-pentafluoropropan-1-one.

What is the SMILES notation for 1-[1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]-2,2,3,3,3-pentafluoropropan-1-one?

The canonical SMILES for 1-[1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]-2,2,3,3,3-pentafluoropropan-1-one is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C=C[C@H](O)C4(C(=O)C(F)(F)C(F)(F)F)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of 1-[1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]-2,2,3,3,3-pentafluoropropan-1-one?

The InChIKey is XPOFACBFJRCUTB-QZEFAAEISA-N. The full InChI is InChI=1S/C30H39F5O4/c1-17(6-11-25(38)28(13-14-28)26(39)29(31,32)30(33,34)35)22-9-10-23-19(5-4-12-27(22,23)3)7-8-20-15-21(36)16-24(37)18(20)2/h6-8,11,17,21-25,36-38H,2,4-5,9-10,12-16H2,1,3H3/t17-,21-,22-,23+,24+,25+,27-/m1/s1.

What are the key properties of 1-[1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]-2,2,3,3,3-pentafluoropropan-1-one?

1-[1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]-2,2,3,3,3-pentafluoropropan-1-one has a molecular weight of 558.63 g/mol, XLogP of 6.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]-2,2,3,3,3-pentafluoropropan-1-one is sourced from PubChem (CID 57208166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).