8-hydroxy-2-[6-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-2,4-dimethylhepta-1,3-dienyl]-6-(hydroxymethyl)-8-methyldecanoic acid

C28H44O7 — CID 139591186

IUPAC8-hydroxy-2-[6-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-2,4-dimethylhepta-1,3-dienyl]-6-(hydroxymethyl)-8-methyldecanoic acid
SMILESCCC(C)(O)CC(CO)CCCC(C=C(C)C=C(C)CC(C)c1oc(=O)c(C)c(O)c1C)C(=O)O
InChIInChI=1S/C28H44O7/c1-8-28(7,34)15-22(16-29)10-9-11-23(26(31)32)14-18(3)12-17(2)13-19(4)25-20(5)24(30)21(6)27(33)35-25/h12,14,19,22-23,29-30,34H,8-11,13,15-16H2,1-7H3,(H,31,32)
InChIKeyKAIIOAVNKWEQTI-UHFFFAOYSA-N
MW492.65 g/mol
LogP5.38
Rot. Bonds14

About 8-hydroxy-2-[6-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-2,4-dimethylhepta-1,3-dienyl]-6-(hydroxymethyl)-8-methyldecanoic acid

8-hydroxy-2-[6-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-2,4-dimethylhepta-1,3-dienyl]-6-(hydroxymethyl)-8-methyldecanoic acid (PubChem CID 139591186) has the molecular formula C28H44O7 and a molecular weight of 492.65 g/mol. Its IUPAC name is 8-hydroxy-2-[6-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-2,4-dimethylhepta-1,3-dienyl]-6-(hydroxymethyl)-8-methyldecanoic acid.

Molecular Properties

Compound Name8-hydroxy-2-[6-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-2,4-dimethylhepta-1,3-dienyl]-6-(hydroxymethyl)-8-methyldecanoic acid
PubChem CID139591186
Molecular FormulaC28H44O7
Molecular Weight492.65 g/mol
Exact Mass492.31
IUPAC Name8-hydroxy-2-[6-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-2,4-dimethylhepta-1,3-dienyl]-6-(hydroxymethyl)-8-methyldecanoic acid
SMILESCCC(C)(O)CC(CO)CCCC(C=C(C)C=C(C)CC(C)c1oc(=O)c(C)c(O)c1C)C(=O)O
InChIInChI=1S/C28H44O7/c1-8-28(7,34)15-22(16-29)10-9-11-23(26(31)32)14-18(3)12-17(2)13-19(4)25-20(5)24(30)21(6)27(33)35-25/h12,14,19,22-23,29-30,34H,8-11,13,15-16H2,1-7H3,(H,31,32)
InChIKeyKAIIOAVNKWEQTI-UHFFFAOYSA-N
XLogP5.38
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-2-[6-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-2,4-dimethylhepta-1,3-dienyl]-6-(hydroxymethyl)-8-methyldecanoic acid?
The IUPAC name of 8-hydroxy-2-[6-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-2,4-dimethylhepta-1,3-dienyl]-6-(hydroxymethyl)-8-methyldecanoic acid (CID 139591186) is 8-hydroxy-2-[6-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-2,4-dimethylhepta-1,3-dienyl]-6-(hydroxymethyl)-8-methyldecanoic acid.
What is the SMILES notation for 8-hydroxy-2-[6-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-2,4-dimethylhepta-1,3-dienyl]-6-(hydroxymethyl)-8-methyldecanoic acid?
The canonical SMILES for 8-hydroxy-2-[6-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-2,4-dimethylhepta-1,3-dienyl]-6-(hydroxymethyl)-8-methyldecanoic acid is CCC(C)(O)CC(CO)CCCC(C=C(C)C=C(C)CC(C)c1oc(=O)c(C)c(O)c1C)C(=O)O.
What is the InChIKey of 8-hydroxy-2-[6-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-2,4-dimethylhepta-1,3-dienyl]-6-(hydroxymethyl)-8-methyldecanoic acid?
The InChIKey is KAIIOAVNKWEQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O7/c1-8-28(7,34)15-22(16-29)10-9-11-23(26(31)32)14-18(3)12-17(2)13-19(4)25-20(5)24(30)21(6)27(33)35-25/h12,14,19,22-23,29-30,34H,8-11,13,15-16H2,1-7H3,(H,31,32).
What are the key properties of 8-hydroxy-2-[6-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-2,4-dimethylhepta-1,3-dienyl]-6-(hydroxymethyl)-8-methyldecanoic acid?
8-hydroxy-2-[6-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-2,4-dimethylhepta-1,3-dienyl]-6-(hydroxymethyl)-8-methyldecanoic acid has a molecular weight of 492.65 g/mol, XLogP of 5.38, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-2-[6-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-2,4-dimethylhepta-1,3-dienyl]-6-(hydroxymethyl)-8-methyldecanoic acid is sourced from PubChem (CID 139591186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).