(6S)-6-methoxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,4,6,6-tetramethylcyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one

C42H58O2 — CID 159023041

About (6S)-6-methoxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,4,6,6-tetramethylcyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one

(6S)-6-methoxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,4,6,6-tetramethylcyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one (PubChem CID 159023041) has the molecular formula C42H58O2 and a molecular weight of 594.92 g/mol. Its IUPAC name is (6S)-6-methoxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,4,6,6-tetramethylcyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one.

Molecular Properties

• Compound Name: (6S)-6-methoxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,4,6,6-tetramethylcyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
• PubChem CID: 159023041
• Molecular Formula: C42H58O2
• Molecular Weight: 594.92 g/mol
• Exact Mass: 594.44
• IUPAC Name: (6S)-6-methoxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,4,6,6-tetramethylcyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
• SMILES: CO[C@H]1CC(C)(C)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[C@@H](C)CC2(C)C)=C(C)C1=O
• InChI: InChI=1S/C42H58O2/c1-30(19-15-21-32(3)23-25-37-35(6)27-34(5)28-41(37,8)9)17-13-14-18-31(2)20-16-22-33(4)24-26-38-36(7)40(43)39(44-12)29-42(38,10)11/h13-26,34,39H,27-29H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,30-17+,31-18+,32-21+,33-22+/t34-,39+/m1/s1
• InChIKey: DDVOTOBBAHLAPQ-XVBIKEPESA-N
• XLogP: 11.66
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.92
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-6-methoxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,4,6,6-tetramethylcyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one?

The IUPAC name of (6S)-6-methoxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,4,6,6-tetramethylcyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one (CID 159023041) is (6S)-6-methoxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,4,6,6-tetramethylcyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one.

What is the SMILES notation for (6S)-6-methoxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,4,6,6-tetramethylcyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one?

The canonical SMILES for (6S)-6-methoxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,4,6,6-tetramethylcyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one is CO[C@H]1CC(C)(C)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[C@@H](C)CC2(C)C)=C(C)C1=O.

What is the InChIKey of (6S)-6-methoxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,4,6,6-tetramethylcyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one?

The InChIKey is DDVOTOBBAHLAPQ-XVBIKEPESA-N. The full InChI is InChI=1S/C42H58O2/c1-30(19-15-21-32(3)23-25-37-35(6)27-34(5)28-41(37,8)9)17-13-14-18-31(2)20-16-22-33(4)24-26-38-36(7)40(43)39(44-12)29-42(38,10)11/h13-26,34,39H,27-29H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,30-17+,31-18+,32-21+,33-22+/t34-,39+/m1/s1.

What are the key properties of (6S)-6-methoxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,4,6,6-tetramethylcyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one?

(6S)-6-methoxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,4,6,6-tetramethylcyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one has a molecular weight of 594.92 g/mol, XLogP of 11.66, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-methoxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,4,6,6-tetramethylcyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 159023041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).