10-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid

C19H26O5 — CID 139587725

IUPAC10-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid
SMILESCC(=CC[C@@]12O[C@@H]1[C@H](O)C(C)=CC2=O)CCC=C(C)CCC(=O)O
InChIInChI=1S/C19H26O5/c1-12(7-8-16(21)22)5-4-6-13(2)9-10-19-15(20)11-14(3)17(23)18(19)24-19/h5,9,11,17-18,23H,4,6-8,10H2,1-3H3,(H,21,22)/t17-,18-,19+/m1/s1
InChIKeyHBBPSZMHZYLCEF-QRVBRYPASA-N
MW334.41 g/mol
LogP2.94
Rot. Bonds8

About 10-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid

10-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid (PubChem CID 139587725) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is 10-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid.

Molecular Properties

Compound Name10-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid
PubChem CID139587725
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name10-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid
SMILESCC(=CC[C@@]12O[C@@H]1[C@H](O)C(C)=CC2=O)CCC=C(C)CCC(=O)O
InChIInChI=1S/C19H26O5/c1-12(7-8-16(21)22)5-4-6-13(2)9-10-19-15(20)11-14(3)17(23)18(19)24-19/h5,9,11,17-18,23H,4,6-8,10H2,1-3H3,(H,21,22)/t17-,18-,19+/m1/s1
InChIKeyHBBPSZMHZYLCEF-QRVBRYPASA-N
XLogP2.94
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 10-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid?
The IUPAC name of 10-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid (CID 139587725) is 10-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid.
What is the SMILES notation for 10-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid?
The canonical SMILES for 10-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid is CC(=CC[C@@]12O[C@@H]1[C@H](O)C(C)=CC2=O)CCC=C(C)CCC(=O)O.
What is the InChIKey of 10-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid?
The InChIKey is HBBPSZMHZYLCEF-QRVBRYPASA-N. The full InChI is InChI=1S/C19H26O5/c1-12(7-8-16(21)22)5-4-6-13(2)9-10-19-15(20)11-14(3)17(23)18(19)24-19/h5,9,11,17-18,23H,4,6-8,10H2,1-3H3,(H,21,22)/t17-,18-,19+/m1/s1.
What are the key properties of 10-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid?
10-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid has a molecular weight of 334.41 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid is sourced from PubChem (CID 139587725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).