3-hydroxy-5-[[2-hydroxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-methyl-5-oxopentanoic acid

C28H40O8 — CID 85110329

IUPAC3-hydroxy-5-[[2-hydroxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-methyl-5-oxopentanoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCC12OC1C(O)C(COC(=O)CC(C)(O)CC(=O)O)=CC2=O
InChIInChI=1S/C28H40O8/c1-18(2)8-6-9-19(3)10-7-11-20(4)12-13-28-22(29)14-21(25(33)26(28)36-28)17-35-24(32)16-27(5,34)15-23(30)31/h8,10,12,14,25-26,33-34H,6-7,9,11,13,15-17H2,1-5H3,(H,30,31)
InChIKeyFNYGZAACUPOPCK-UHFFFAOYSA-N
MW504.62 g/mol
LogP3.96
Rot. Bonds14

About 3-hydroxy-5-[[2-hydroxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-methyl-5-oxopentanoic acid

3-hydroxy-5-[[2-hydroxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-methyl-5-oxopentanoic acid (PubChem CID 85110329) has the molecular formula C28H40O8 and a molecular weight of 504.62 g/mol. Its IUPAC name is 3-hydroxy-5-[[2-hydroxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name3-hydroxy-5-[[2-hydroxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-methyl-5-oxopentanoic acid
PubChem CID85110329
Molecular FormulaC28H40O8
Molecular Weight504.62 g/mol
Exact Mass504.27
IUPAC Name3-hydroxy-5-[[2-hydroxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-methyl-5-oxopentanoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCC12OC1C(O)C(COC(=O)CC(C)(O)CC(=O)O)=CC2=O
InChIInChI=1S/C28H40O8/c1-18(2)8-6-9-19(3)10-7-11-20(4)12-13-28-22(29)14-21(25(33)26(28)36-28)17-35-24(32)16-27(5,34)15-23(30)31/h8,10,12,14,25-26,33-34H,6-7,9,11,13,15-17H2,1-5H3,(H,30,31)
InChIKeyFNYGZAACUPOPCK-UHFFFAOYSA-N
XLogP3.96
TPSA133.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-hydroxy-5-[[2-hydroxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-methyl-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

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[(1S,2S,6S)-4-acetyloxy-2-hydroxy-3-methyl-6-[6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhepta-1,5-dien-2-yl]-5-oxocyclohex-3-en-1-yl] (Z)-2-methylbut-2-enoate
CID 145967073
[(1S,5R,6R)-3-(hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
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(E)-4-[(1R,5R,6R)-4-(acetyloxymethyl)-3-[(E)-hept-1-enyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
CID 25195250
(E)-4-[(1R,5R,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
CID 25207985
(E)-4-[(1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-2-oxo-3-[(E)-5-oxohept-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
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[(1R,5S,6R)-5-hydroxy-6-[(2E,4E,6E)-1-hydroxy-3,7,11-trimethyldodeca-2,4,6,10-tetraenyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
CID 101921796
2-Hydroxy-3-[3-(2-hydroxypropan-2-yl)oxiran-2-yl]-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-5-one
CID 45782808

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[[2-hydroxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 3-hydroxy-5-[[2-hydroxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-methyl-5-oxopentanoic acid (CID 85110329) is 3-hydroxy-5-[[2-hydroxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 3-hydroxy-5-[[2-hydroxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 3-hydroxy-5-[[2-hydroxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-methyl-5-oxopentanoic acid is CC(C)=CCCC(C)=CCCC(C)=CCC12OC1C(O)C(COC(=O)CC(C)(O)CC(=O)O)=CC2=O.
What is the InChIKey of 3-hydroxy-5-[[2-hydroxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-methyl-5-oxopentanoic acid?
The InChIKey is FNYGZAACUPOPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O8/c1-18(2)8-6-9-19(3)10-7-11-20(4)12-13-28-22(29)14-21(25(33)26(28)36-28)17-35-24(32)16-27(5,34)15-23(30)31/h8,10,12,14,25-26,33-34H,6-7,9,11,13,15-17H2,1-5H3,(H,30,31).
What are the key properties of 3-hydroxy-5-[[2-hydroxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-methyl-5-oxopentanoic acid?
3-hydroxy-5-[[2-hydroxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-methyl-5-oxopentanoic acid has a molecular weight of 504.62 g/mol, XLogP of 3.96, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[[2-hydroxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 85110329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).