4-(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy-2,3,5-trihydroxypentanoic acid

C33H60O10 — CID 75046277

IUPAC4-(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy-2,3,5-trihydroxypentanoic acid
SMILESCCCCCCCCCCCC(O)C(O)CCCC(C)CC(C)C=C(C)C(=O)C(C)C(=O)OC(CO)C(O)C(O)C(=O)O
InChIInChI=1S/C33H60O10/c1-6-7-8-9-10-11-12-13-14-17-26(35)27(36)18-15-16-22(2)19-23(3)20-24(4)29(37)25(5)33(42)43-28(21-34)30(38)31(39)32(40)41/h20,22-23,25-28,30-31,34-36,38-39H,6-19,21H2,1-5H3,(H,40,41)
InChIKeyYOLXESBEJUJVER-UHFFFAOYSA-N
MW616.83 g/mol
LogP4.32
Rot. Bonds26

About 4-(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy-2,3,5-trihydroxypentanoic acid

4-(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy-2,3,5-trihydroxypentanoic acid (PubChem CID 75046277) has the molecular formula C33H60O10 and a molecular weight of 616.83 g/mol. Its IUPAC name is 4-(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy-2,3,5-trihydroxypentanoic acid.

Molecular Properties

Compound Name4-(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy-2,3,5-trihydroxypentanoic acid
PubChem CID75046277
Molecular FormulaC33H60O10
Molecular Weight616.83 g/mol
Exact Mass616.42
IUPAC Name4-(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy-2,3,5-trihydroxypentanoic acid
SMILESCCCCCCCCCCCC(O)C(O)CCCC(C)CC(C)C=C(C)C(=O)C(C)C(=O)OC(CO)C(O)C(O)C(=O)O
InChIInChI=1S/C33H60O10/c1-6-7-8-9-10-11-12-13-14-17-26(35)27(36)18-15-16-22(2)19-23(3)20-24(4)29(37)25(5)33(42)43-28(21-34)30(38)31(39)32(40)41/h20,22-23,25-28,30-31,34-36,38-39H,6-19,21H2,1-5H3,(H,40,41)
InChIKeyYOLXESBEJUJVER-UHFFFAOYSA-N
XLogP4.32
TPSA181.82 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.83
LogP ≤ 54.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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 4-(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy-2,3,5-trihydroxypentanoic acid?
The IUPAC name of 4-(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy-2,3,5-trihydroxypentanoic acid (CID 75046277) is 4-(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy-2,3,5-trihydroxypentanoic acid.
What is the SMILES notation for 4-(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy-2,3,5-trihydroxypentanoic acid?
The canonical SMILES for 4-(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy-2,3,5-trihydroxypentanoic acid is CCCCCCCCCCCC(O)C(O)CCCC(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 4-(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy-2,3,5-trihydroxypentanoic acid?
The InChIKey is YOLXESBEJUJVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60O10/c1-6-7-8-9-10-11-12-13-14-17-26(35)27(36)18-15-16-22(2)19-23(3)20-24(4)29(37)25(5)33(42)43-28(21-34)30(38)31(39)32(40)41/h20,22-23,25-28,30-31,34-36,38-39H,6-19,21H2,1-5H3,(H,40,41).
What are the key properties of 4-(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy-2,3,5-trihydroxypentanoic acid?
4-(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy-2,3,5-trihydroxypentanoic acid has a molecular weight of 616.83 g/mol, XLogP of 4.32, 26 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy-2,3,5-trihydroxypentanoic acid is sourced from PubChem (CID 75046277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).