2,3,5-trihydroxy-4-[(E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxohexacos-4-enoyl]oxypentanoic acid

C35H64O9 — CID 10218828

IUPAC2,3,5-trihydroxy-4-[(E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxohexacos-4-enoyl]oxypentanoic acid
SMILESCCCCCCCCCCCCCC(O)CCCCC(C)CC(C)/C=C(\C)C(=O)C(C)C(=O)OC(CO)C(O)C(O)C(=O)O
InChIInChI=1S/C35H64O9/c1-6-7-8-9-10-11-12-13-14-15-16-20-29(37)21-18-17-19-25(2)22-26(3)23-27(4)31(38)28(5)35(43)44-30(24-36)32(39)33(40)34(41)42/h23,25-26,28-30,32-33,36-37,39-40H,6-22,24H2,1-5H3,(H,41,42)/b27-23+
InChIKeyYSTVKZJJZMNBRB-SLEBQGDGSA-N
MW628.89 g/mol
LogP6.13
Rot. Bonds28

About 2,3,5-trihydroxy-4-[(E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxohexacos-4-enoyl]oxypentanoic acid

2,3,5-trihydroxy-4-[(E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxohexacos-4-enoyl]oxypentanoic acid (PubChem CID 10218828) has the molecular formula C35H64O9 and a molecular weight of 628.89 g/mol. Its IUPAC name is 2,3,5-trihydroxy-4-[(E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxohexacos-4-enoyl]oxypentanoic acid.

Molecular Properties

Compound Name2,3,5-trihydroxy-4-[(E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxohexacos-4-enoyl]oxypentanoic acid
PubChem CID10218828
Molecular FormulaC35H64O9
Molecular Weight628.89 g/mol
Exact Mass628.46
IUPAC Name2,3,5-trihydroxy-4-[(E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxohexacos-4-enoyl]oxypentanoic acid
SMILESCCCCCCCCCCCCCC(O)CCCCC(C)CC(C)/C=C(\C)C(=O)C(C)C(=O)OC(CO)C(O)C(O)C(=O)O
InChIInChI=1S/C35H64O9/c1-6-7-8-9-10-11-12-13-14-15-16-20-29(37)21-18-17-19-25(2)22-26(3)23-27(4)31(38)28(5)35(43)44-30(24-36)32(39)33(40)34(41)42/h23,25-26,28-30,32-33,36-37,39-40H,6-22,24H2,1-5H3,(H,41,42)/b27-23+
InChIKeyYSTVKZJJZMNBRB-SLEBQGDGSA-N
XLogP6.13
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.89
LogP ≤ 56.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trihydroxy-4-[(E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxohexacos-4-enoyl]oxypentanoic acid?
The IUPAC name of 2,3,5-trihydroxy-4-[(E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxohexacos-4-enoyl]oxypentanoic acid (CID 10218828) is 2,3,5-trihydroxy-4-[(E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxohexacos-4-enoyl]oxypentanoic acid.
What is the SMILES notation for 2,3,5-trihydroxy-4-[(E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxohexacos-4-enoyl]oxypentanoic acid?
The canonical SMILES for 2,3,5-trihydroxy-4-[(E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxohexacos-4-enoyl]oxypentanoic acid is CCCCCCCCCCCCCC(O)CCCCC(C)CC(C)/C=C(\C)C(=O)C(C)C(=O)OC(CO)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3,5-trihydroxy-4-[(E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxohexacos-4-enoyl]oxypentanoic acid?
The InChIKey is YSTVKZJJZMNBRB-SLEBQGDGSA-N. The full InChI is InChI=1S/C35H64O9/c1-6-7-8-9-10-11-12-13-14-15-16-20-29(37)21-18-17-19-25(2)22-26(3)23-27(4)31(38)28(5)35(43)44-30(24-36)32(39)33(40)34(41)42/h23,25-26,28-30,32-33,36-37,39-40H,6-22,24H2,1-5H3,(H,41,42)/b27-23+.
What are the key properties of 2,3,5-trihydroxy-4-[(E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxohexacos-4-enoyl]oxypentanoic acid?
2,3,5-trihydroxy-4-[(E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxohexacos-4-enoyl]oxypentanoic acid has a molecular weight of 628.89 g/mol, XLogP of 6.13, 28 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trihydroxy-4-[(E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxohexacos-4-enoyl]oxypentanoic acid is sourced from PubChem (CID 10218828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).