(6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-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]-2,4,4,6-tetramethylcyclohex-2-en-1-one

C41H54O3 — CID 89070155

About (6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-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]-2,4,4,6-tetramethylcyclohex-2-en-1-one

(6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-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]-2,4,4,6-tetramethylcyclohex-2-en-1-one (PubChem CID 89070155) has the molecular formula C41H54O3 and a molecular weight of 594.88 g/mol. Its IUPAC name is (6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-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]-2,4,4,6-tetramethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: (6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-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]-2,4,4,6-tetramethylcyclohex-2-en-1-one
• PubChem CID: 89070155
• Molecular Formula: C41H54O3
• Molecular Weight: 594.88 g/mol
• Exact Mass: 594.41
• IUPAC Name: (6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-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]-2,4,4,6-tetramethylcyclohex-2-en-1-one
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](C)C1=O
• InChI: InChI=1S/C41H54O3/c1-28(18-14-20-30(3)22-24-35-33(6)38(43)32(5)26-40(35,8)9)16-12-13-17-29(2)19-15-21-31(4)23-25-36-34(7)39(44)37(42)27-41(36,10)11/h12-25,32,37,42H,26-27H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,28-16+,29-17+,30-20+,31-21+/t32-,37-/m0/s1
• InChIKey: YFDKYEHAKZRMTI-CEWQBFGDSA-N
• XLogP: 10.18
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.88
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-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]-2,4,4,6-tetramethylcyclohex-2-en-1-one?

The IUPAC name of (6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-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]-2,4,4,6-tetramethylcyclohex-2-en-1-one (CID 89070155) is (6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-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]-2,4,4,6-tetramethylcyclohex-2-en-1-one.

What is the SMILES notation for (6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-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]-2,4,4,6-tetramethylcyclohex-2-en-1-one?

The canonical SMILES for (6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-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]-2,4,4,6-tetramethylcyclohex-2-en-1-one is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](C)C1=O.

What is the InChIKey of (6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-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]-2,4,4,6-tetramethylcyclohex-2-en-1-one?

The InChIKey is YFDKYEHAKZRMTI-CEWQBFGDSA-N. The full InChI is InChI=1S/C41H54O3/c1-28(18-14-20-30(3)22-24-35-33(6)38(43)32(5)26-40(35,8)9)16-12-13-17-29(2)19-15-21-31(4)23-25-36-34(7)39(44)37(42)27-41(36,10)11/h12-25,32,37,42H,26-27H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,28-16+,29-17+,30-20+,31-21+/t32-,37-/m0/s1.

What are the key properties of (6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-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]-2,4,4,6-tetramethylcyclohex-2-en-1-one?

(6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-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]-2,4,4,6-tetramethylcyclohex-2-en-1-one has a molecular weight of 594.88 g/mol, XLogP of 10.18, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-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]-2,4,4,6-tetramethylcyclohex-2-en-1-one is sourced from PubChem (CID 89070155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).