3-hydroxy-5-[[(1R,2R,6R)-2-hydroxy-5-oxo-6-[(2E,6E)-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 10323855

IUPAC3-hydroxy-5-[[(1R,2R,6R)-2-hydroxy-5-oxo-6-[(2E,6E)-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)=CCC/C(C)=C/CC/C(C)=C/C[C@@]12O[C@@H]1[C@H](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)/b19-10+,20-12+/t25-,26-,27?,28+/m1/s1
InChIKeyFNYGZAACUPOPCK-UUISPAEBSA-N
MW504.62 g/mol
LogP3.96
Rot. Bonds14

About 3-hydroxy-5-[[(1R,2R,6R)-2-hydroxy-5-oxo-6-[(2E,6E)-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-[[(1R,2R,6R)-2-hydroxy-5-oxo-6-[(2E,6E)-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 10323855) has the molecular formula C28H40O8 and a molecular weight of 504.62 g/mol. Its IUPAC name is 3-hydroxy-5-[[(1R,2R,6R)-2-hydroxy-5-oxo-6-[(2E,6E)-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-[[(1R,2R,6R)-2-hydroxy-5-oxo-6-[(2E,6E)-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 CID10323855
Molecular FormulaC28H40O8
Molecular Weight504.62 g/mol
Exact Mass504.27
IUPAC Name3-hydroxy-5-[[(1R,2R,6R)-2-hydroxy-5-oxo-6-[(2E,6E)-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)=CCC/C(C)=C/CC/C(C)=C/C[C@@]12O[C@@H]1[C@H](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)/b19-10+,20-12+/t25-,26-,27?,28+/m1/s1
InChIKeyFNYGZAACUPOPCK-UUISPAEBSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[[(1R,2R,6R)-2-hydroxy-5-oxo-6-[(2E,6E)-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-[[(1R,2R,6R)-2-hydroxy-5-oxo-6-[(2E,6E)-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 10323855) is 3-hydroxy-5-[[(1R,2R,6R)-2-hydroxy-5-oxo-6-[(2E,6E)-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-[[(1R,2R,6R)-2-hydroxy-5-oxo-6-[(2E,6E)-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-[[(1R,2R,6R)-2-hydroxy-5-oxo-6-[(2E,6E)-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)=CCC/C(C)=C/CC/C(C)=C/C[C@@]12O[C@@H]1[C@H](O)C(COC(=O)CC(C)(O)CC(=O)O)=CC2=O.
What is the InChIKey of 3-hydroxy-5-[[(1R,2R,6R)-2-hydroxy-5-oxo-6-[(2E,6E)-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-UUISPAEBSA-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)/b19-10+,20-12+/t25-,26-,27?,28+/m1/s1.
What are the key properties of 3-hydroxy-5-[[(1R,2R,6R)-2-hydroxy-5-oxo-6-[(2E,6E)-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-[[(1R,2R,6R)-2-hydroxy-5-oxo-6-[(2E,6E)-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-[[(1R,2R,6R)-2-hydroxy-5-oxo-6-[(2E,6E)-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 10323855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).