(1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) (E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoate

C34H62O9 — CID 44542287

About (1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) (E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoate

(1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) (E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoate (PubChem CID 44542287) has the molecular formula C34H62O9 and a molecular weight of 614.86 g/mol. Its IUPAC name is (1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) (E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoate.

Molecular Properties

• Compound Name: (1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) (E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoate
• PubChem CID: 44542287
• Molecular Formula: C34H62O9
• Molecular Weight: 614.86 g/mol
• Exact Mass: 614.44
• IUPAC Name: (1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) (E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoate
• SMILES: CCCCCCCCCCCC(O)CCCCC(C)CC(C)/C=C(\C)C(=O)C(C)C(=O)OC(CO)C(O)C(O)C(=O)OC
• InChI: InChI=1S/C34H62O9/c1-7-8-9-10-11-12-13-14-15-19-28(36)20-17-16-18-24(2)21-25(3)22-26(4)30(37)27(5)33(40)43-29(23-35)31(38)32(39)34(41)42-6/h22,24-25,27-29,31-32,35-36,38-39H,7-21,23H2,1-6H3/b26-22+
• InChIKey: ZWXNTVDOCZMZEJ-XTCLZLMSSA-N
• XLogP: 5.44
• TPSA: 150.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.86
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) (E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoate?

The IUPAC name of (1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) (E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoate (CID 44542287) is (1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) (E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoate.

What is the SMILES notation for (1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) (E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoate?

The canonical SMILES for (1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) (E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoate is CCCCCCCCCCCC(O)CCCCC(C)CC(C)/C=C(\C)C(=O)C(C)C(=O)OC(CO)C(O)C(O)C(=O)OC.

What is the InChIKey of (1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) (E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoate?

The InChIKey is ZWXNTVDOCZMZEJ-XTCLZLMSSA-N. The full InChI is InChI=1S/C34H62O9/c1-7-8-9-10-11-12-13-14-15-19-28(36)20-17-16-18-24(2)21-25(3)22-26(4)30(37)27(5)33(40)43-29(23-35)31(38)32(39)34(41)42-6/h22,24-25,27-29,31-32,35-36,38-39H,7-21,23H2,1-6H3/b26-22+.

What are the key properties of (1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) (E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoate?

(1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) (E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoate has a molecular weight of 614.86 g/mol, XLogP of 5.44, 26 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) (E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoate is sourced from PubChem (CID 44542287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).