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

C40H52O4 — CID 163036395

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

(5R,6S)-5,6-dihydroxy-2,4,4-trimethyl-3-[(1E,3E,5Z,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one (PubChem CID 163036395) has the molecular formula C40H52O4 and a molecular weight of 596.85 g/mol. Its IUPAC name is (5R,6S)-5,6-dihydroxy-2,4,4-trimethyl-3-[(1E,3E,5Z,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one.

Molecular Properties

• Compound Name: (5R,6S)-5,6-dihydroxy-2,4,4-trimethyl-3-[(1E,3E,5Z,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
• PubChem CID: 163036395
• Molecular Formula: C40H52O4
• Molecular Weight: 596.85 g/mol
• Exact Mass: 596.39
• IUPAC Name: (5R,6S)-5,6-dihydroxy-2,4,4-trimethyl-3-[(1E,3E,5Z,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-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)[C@H](O)C2(C)C)C(C)(C)CCC1=O
• InChI: InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)35(41)25-26-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)36(42)37(43)38(44)40(34,9)10/h11-24,37-38,43-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14-,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t37-,38+/m1/s1
• InChIKey: LGXSSQZQYOIWOB-WMPCMXKSSA-N
• XLogP: 8.91
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.85
LogP ≤ 5	8.91
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 (5R,6S)-5,6-dihydroxy-2,4,4-trimethyl-3-[(1E,3E,5Z,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one?

The IUPAC name of (5R,6S)-5,6-dihydroxy-2,4,4-trimethyl-3-[(1E,3E,5Z,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one (CID 163036395) is (5R,6S)-5,6-dihydroxy-2,4,4-trimethyl-3-[(1E,3E,5Z,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one.

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

The canonical SMILES for (5R,6S)-5,6-dihydroxy-2,4,4-trimethyl-3-[(1E,3E,5Z,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-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)[C@H](O)C2(C)C)C(C)(C)CCC1=O.

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

The InChIKey is LGXSSQZQYOIWOB-WMPCMXKSSA-N. The full InChI is InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)35(41)25-26-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)36(42)37(43)38(44)40(34,9)10/h11-24,37-38,43-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14-,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t37-,38+/m1/s1.

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

(5R,6S)-5,6-dihydroxy-2,4,4-trimethyl-3-[(1E,3E,5Z,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one has a molecular weight of 596.85 g/mol, XLogP of 8.91, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-5,6-dihydroxy-2,4,4-trimethyl-3-[(1E,3E,5Z,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 163036395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).