(1R,3S,6S)-6-[(1E,4E,8E,10E,14E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,4,8,10,14,17-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

C40H62O4 — CID 172675340

About (1R,3S,6S)-6-[(1E,4E,8E,10E,14E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,4,8,10,14,17-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

(1R,3S,6S)-6-[(1E,4E,8E,10E,14E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,4,8,10,14,17-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol (PubChem CID 172675340) has the molecular formula C40H62O4 and a molecular weight of 606.93 g/mol. Its IUPAC name is (1R,3S,6S)-6-[(1E,4E,8E,10E,14E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,4,8,10,14,17-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol.

Molecular Properties

• Compound Name: (1R,3S,6S)-6-[(1E,4E,8E,10E,14E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,4,8,10,14,17-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
• PubChem CID: 172675340
• Molecular Formula: C40H62O4
• Molecular Weight: 606.93 g/mol
• Exact Mass: 606.46
• IUPAC Name: (1R,3S,6S)-6-[(1E,4E,8E,10E,14E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,4,8,10,14,17-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
• SMILES: CC(/C=C/CC(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)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C
• InChI: InChI=1S/C40H62O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-16,19-24,29-34,41-42H,17-18,25-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,23-21+,24-22+/t29?,30?,31?,32?,33-,34-,37+,38+,39-,40-/m0/s1
• InChIKey: BMPPKCFNOMLFFI-RHUGPOHZSA-N
• XLogP: 9.07
• TPSA: 65.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.93
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	2
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,3S,6S)-6-[(1E,4E,8E,10E,14E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,4,8,10,14,17-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?

The IUPAC name of (1R,3S,6S)-6-[(1E,4E,8E,10E,14E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,4,8,10,14,17-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol (CID 172675340) is (1R,3S,6S)-6-[(1E,4E,8E,10E,14E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,4,8,10,14,17-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol.

What is the SMILES notation for (1R,3S,6S)-6-[(1E,4E,8E,10E,14E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,4,8,10,14,17-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?

The canonical SMILES for (1R,3S,6S)-6-[(1E,4E,8E,10E,14E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,4,8,10,14,17-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol is CC(/C=C/CC(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)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C.

What is the InChIKey of (1R,3S,6S)-6-[(1E,4E,8E,10E,14E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,4,8,10,14,17-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?

The InChIKey is BMPPKCFNOMLFFI-RHUGPOHZSA-N. The full InChI is InChI=1S/C40H62O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-16,19-24,29-34,41-42H,17-18,25-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,23-21+,24-22+/t29?,30?,31?,32?,33-,34-,37+,38+,39-,40-/m0/s1.

What are the key properties of (1R,3S,6S)-6-[(1E,4E,8E,10E,14E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,4,8,10,14,17-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?

(1R,3S,6S)-6-[(1E,4E,8E,10E,14E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,4,8,10,14,17-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol has a molecular weight of 606.93 g/mol, XLogP of 9.07, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,6S)-6-[(1E,4E,8E,10E,14E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,4,8,10,14,17-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol is sourced from PubChem (CID 172675340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).