5-[(1S,5S,8R)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid

C15H20O4 — CID 162853925

IUPAC5-[(1S,5S,8R)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
SMILESCC(C=C[C@@H]1[C@@]2(C)CO[C@@]1(C)CC(=O)C2)=CC(=O)O
InChIInChI=1S/C15H20O4/c1-10(6-13(17)18)4-5-12-14(2)7-11(16)8-15(12,3)19-9-14/h4-6,12H,7-9H2,1-3H3,(H,17,18)/t12-,14-,15+/m1/s1
InChIKeyYNCRBFODOPHHAO-YUELXQCFSA-N
MW264.32 g/mol
LogP2.35
Rot. Bonds3

About 5-[(1S,5S,8R)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid

5-[(1S,5S,8R)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid (PubChem CID 162853925) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 5-[(1S,5S,8R)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name5-[(1S,5S,8R)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
PubChem CID162853925
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name5-[(1S,5S,8R)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
SMILESCC(C=C[C@@H]1[C@@]2(C)CO[C@@]1(C)CC(=O)C2)=CC(=O)O
InChIInChI=1S/C15H20O4/c1-10(6-13(17)18)4-5-12-14(2)7-11(16)8-15(12,3)19-9-14/h4-6,12H,7-9H2,1-3H3,(H,17,18)/t12-,14-,15+/m1/s1
InChIKeyYNCRBFODOPHHAO-YUELXQCFSA-N
XLogP2.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5S,8R)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid?
The IUPAC name of 5-[(1S,5S,8R)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid (CID 162853925) is 5-[(1S,5S,8R)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for 5-[(1S,5S,8R)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for 5-[(1S,5S,8R)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid is CC(C=C[C@@H]1[C@@]2(C)CO[C@@]1(C)CC(=O)C2)=CC(=O)O.
What is the InChIKey of 5-[(1S,5S,8R)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is YNCRBFODOPHHAO-YUELXQCFSA-N. The full InChI is InChI=1S/C15H20O4/c1-10(6-13(17)18)4-5-12-14(2)7-11(16)8-15(12,3)19-9-14/h4-6,12H,7-9H2,1-3H3,(H,17,18)/t12-,14-,15+/m1/s1.
What are the key properties of 5-[(1S,5S,8R)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid?
5-[(1S,5S,8R)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,5S,8R)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 162853925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).