(6S)-3-[(1E,3Z,5E,7E,9E,11E,13E,15Z,17E)-4,15-difluoro-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one

C40H50F2O4 — CID 102116018

About (6S)-3-[(1E,3Z,5E,7E,9E,11E,13E,15Z,17E)-4,15-difluoro-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one

(6S)-3-[(1E,3Z,5E,7E,9E,11E,13E,15Z,17E)-4,15-difluoro-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 102116018) has the molecular formula C40H50F2O4 and a molecular weight of 632.83 g/mol. Its IUPAC name is (6S)-3-[(1E,3Z,5E,7E,9E,11E,13E,15Z,17E)-4,15-difluoro-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: (6S)-3-[(1E,3Z,5E,7E,9E,11E,13E,15Z,17E)-4,15-difluoro-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
• PubChem CID: 102116018
• Molecular Formula: C40H50F2O4
• Molecular Weight: 632.83 g/mol
• Exact Mass: 632.37
• IUPAC Name: (6S)-3-[(1E,3Z,5E,7E,9E,11E,13E,15Z,17E)-4,15-difluoro-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
• SMILES: CC1=C(/C=C/C(C)=C(F)/C=C/C(C)=C/C=C/C=C(C)/C=C/C(F)=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1=O
• InChI: InChI=1S/C40H50F2O4/c1-25(15-21-33(41)27(3)17-19-31-29(5)37(45)35(43)23-39(31,7)8)13-11-12-14-26(2)16-22-34(42)28(4)18-20-32-30(6)38(46)36(44)24-40(32,9)10/h11-22,35-36,43-44H,23-24H2,1-10H3/b12-11+,19-17+,20-18+,21-15+,22-16+,25-13+,26-14+,33-27-,34-28-/t35-,36-/m0/s1
• InChIKey: IALDHHGONOVZEQ-SVZTXSPFSA-N
• XLogP: 9.50
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.83
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1E,3Z,5E,7E,9E,11E,13E,15Z,17E)-4,15-difluoro-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one?

The IUPAC name of (6S)-3-[(1E,3Z,5E,7E,9E,11E,13E,15Z,17E)-4,15-difluoro-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one (CID 102116018) is (6S)-3-[(1E,3Z,5E,7E,9E,11E,13E,15Z,17E)-4,15-difluoro-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one.

What is the SMILES notation for (6S)-3-[(1E,3Z,5E,7E,9E,11E,13E,15Z,17E)-4,15-difluoro-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one?

The canonical SMILES for (6S)-3-[(1E,3Z,5E,7E,9E,11E,13E,15Z,17E)-4,15-difluoro-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one is CC1=C(/C=C/C(C)=C(F)/C=C/C(C)=C/C=C/C=C(C)/C=C/C(F)=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1=O.

What is the InChIKey of (6S)-3-[(1E,3Z,5E,7E,9E,11E,13E,15Z,17E)-4,15-difluoro-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one?

The InChIKey is IALDHHGONOVZEQ-SVZTXSPFSA-N. The full InChI is InChI=1S/C40H50F2O4/c1-25(15-21-33(41)27(3)17-19-31-29(5)37(45)35(43)23-39(31,7)8)13-11-12-14-26(2)16-22-34(42)28(4)18-20-32-30(6)38(46)36(44)24-40(32,9)10/h11-22,35-36,43-44H,23-24H2,1-10H3/b12-11+,19-17+,20-18+,21-15+,22-16+,25-13+,26-14+,33-27-,34-28-/t35-,36-/m0/s1.

What are the key properties of (6S)-3-[(1E,3Z,5E,7E,9E,11E,13E,15Z,17E)-4,15-difluoro-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one?

(6S)-3-[(1E,3Z,5E,7E,9E,11E,13E,15Z,17E)-4,15-difluoro-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 632.83 g/mol, XLogP of 9.50, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(1E,3Z,5E,7E,9E,11E,13E,15Z,17E)-4,15-difluoro-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 102116018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).