(1R,3E,7E,11E)-3,7,11,16-tetramethyl-1-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]heptadeca-3,7,11-triene-1,15,16-triol

C30H52O4 — CID 139587442

About (1R,3E,7E,11E)-3,7,11,16-tetramethyl-1-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]heptadeca-3,7,11-triene-1,15,16-triol

(1R,3E,7E,11E)-3,7,11,16-tetramethyl-1-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]heptadeca-3,7,11-triene-1,15,16-triol (PubChem CID 139587442) has the molecular formula C30H52O4 and a molecular weight of 476.74 g/mol. Its IUPAC name is (1R,3E,7E,11E)-3,7,11,16-tetramethyl-1-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]heptadeca-3,7,11-triene-1,15,16-triol.

Molecular Properties

• Compound Name: (1R,3E,7E,11E)-3,7,11,16-tetramethyl-1-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]heptadeca-3,7,11-triene-1,15,16-triol
• PubChem CID: 139587442
• Molecular Formula: C30H52O4
• Molecular Weight: 476.74 g/mol
• Exact Mass: 476.39
• IUPAC Name: (1R,3E,7E,11E)-3,7,11,16-tetramethyl-1-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]heptadeca-3,7,11-triene-1,15,16-triol
• SMILES: CC(C)=CCC[C@@]1(C)O[C@@H]1[C@H](O)C/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC(O)C(C)(C)O
• InChI: InChI=1S/C30H52O4/c1-22(2)13-12-20-30(8)28(34-30)26(31)21-25(5)18-10-16-23(3)14-9-15-24(4)17-11-19-27(32)29(6,7)33/h13-14,17-18,26-28,31-33H,9-12,15-16,19-21H2,1-8H3/b23-14+,24-17+,25-18+/t26-,27?,28-,30-/m1/s1
• InChIKey: LPNKJWZZQWWOLJ-LDHSXERCSA-N
• XLogP: 6.95
• TPSA: 73.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.74
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3E,7E,11E)-3,7,11,16-tetramethyl-1-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]heptadeca-3,7,11-triene-1,15,16-triol?

The IUPAC name of (1R,3E,7E,11E)-3,7,11,16-tetramethyl-1-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]heptadeca-3,7,11-triene-1,15,16-triol (CID 139587442) is (1R,3E,7E,11E)-3,7,11,16-tetramethyl-1-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]heptadeca-3,7,11-triene-1,15,16-triol.

What is the SMILES notation for (1R,3E,7E,11E)-3,7,11,16-tetramethyl-1-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]heptadeca-3,7,11-triene-1,15,16-triol?

The canonical SMILES for (1R,3E,7E,11E)-3,7,11,16-tetramethyl-1-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]heptadeca-3,7,11-triene-1,15,16-triol is CC(C)=CCC[C@@]1(C)O[C@@H]1[C@H](O)C/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC(O)C(C)(C)O.

What is the InChIKey of (1R,3E,7E,11E)-3,7,11,16-tetramethyl-1-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]heptadeca-3,7,11-triene-1,15,16-triol?

The InChIKey is LPNKJWZZQWWOLJ-LDHSXERCSA-N. The full InChI is InChI=1S/C30H52O4/c1-22(2)13-12-20-30(8)28(34-30)26(31)21-25(5)18-10-16-23(3)14-9-15-24(4)17-11-19-27(32)29(6,7)33/h13-14,17-18,26-28,31-33H,9-12,15-16,19-21H2,1-8H3/b23-14+,24-17+,25-18+/t26-,27?,28-,30-/m1/s1.

What are the key properties of (1R,3E,7E,11E)-3,7,11,16-tetramethyl-1-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]heptadeca-3,7,11-triene-1,15,16-triol?

(1R,3E,7E,11E)-3,7,11,16-tetramethyl-1-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]heptadeca-3,7,11-triene-1,15,16-triol has a molecular weight of 476.74 g/mol, XLogP of 6.95, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3E,7E,11E)-3,7,11,16-tetramethyl-1-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]heptadeca-3,7,11-triene-1,15,16-triol is sourced from PubChem (CID 139587442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).