(1R,4R)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol

C40H56O4 — CID 162940308

About (1R,4R)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol

(1R,4R)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol (PubChem CID 162940308) has the molecular formula C40H56O4 and a molecular weight of 600.88 g/mol. Its IUPAC name is (1R,4R)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol.

Molecular Properties

• Compound Name: (1R,4R)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
• PubChem CID: 162940308
• Molecular Formula: C40H56O4
• Molecular Weight: 600.88 g/mol
• Exact Mass: 600.42
• IUPAC Name: (1R,4R)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
• SMILES: CC1=C[C@H](O)CC(C)(C)[C@]1(O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C
• InChI: InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39(43)33(5)25-34(41)26-36(39,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-40-37(8,9)27-35(42)28-38(40,10)44-40/h11-25,34-35,41-43H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35-,38-,39-,40+/m0/s1
• InChIKey: SVQBXFMDOMCWNO-QAFHYJSPSA-N
• XLogP: 8.73
• TPSA: 73.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.88
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol?

The IUPAC name of (1R,4R)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol (CID 162940308) is (1R,4R)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol.

What is the SMILES notation for (1R,4R)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol?

The canonical SMILES for (1R,4R)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol is CC1=C[C@H](O)CC(C)(C)[C@]1(O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C.

What is the InChIKey of (1R,4R)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol?

The InChIKey is SVQBXFMDOMCWNO-QAFHYJSPSA-N. The full InChI is InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39(43)33(5)25-34(41)26-36(39,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-40-37(8,9)27-35(42)28-38(40,10)44-40/h11-25,34-35,41-43H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35-,38-,39-,40+/m0/s1.

What are the key properties of (1R,4R)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol?

(1R,4R)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol has a molecular weight of 600.88 g/mol, XLogP of 8.73, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol is sourced from PubChem (CID 162940308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).