(E)-6-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4-methylhex-4-enoic acid

C14H18O5 — CID 127038027

IUPAC(E)-6-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4-methylhex-4-enoic acid
SMILESCC1=CC(=O)[C@]2(C/C=C(\C)CCC(=O)O)O[C@@H]2[C@@H]1O
InChIInChI=1S/C14H18O5/c1-8(3-4-11(16)17)5-6-14-10(15)7-9(2)12(18)13(14)19-14/h5,7,12-13,18H,3-4,6H2,1-2H3,(H,16,17)/b8-5+/t12-,13-,14+/m1/s1
InChIKeySFHMKUALUHIBHB-BIHARUESSA-N
MW266.29 g/mol
LogP1.22
Rot. Bonds5

About (E)-6-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4-methylhex-4-enoic acid

(E)-6-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4-methylhex-4-enoic acid (PubChem CID 127038027) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is (E)-6-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4-methylhex-4-enoic acid
PubChem CID127038027
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name(E)-6-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4-methylhex-4-enoic acid
SMILESCC1=CC(=O)[C@]2(C/C=C(\C)CCC(=O)O)O[C@@H]2[C@@H]1O
InChIInChI=1S/C14H18O5/c1-8(3-4-11(16)17)5-6-14-10(15)7-9(2)12(18)13(14)19-14/h5,7,12-13,18H,3-4,6H2,1-2H3,(H,16,17)/b8-5+/t12-,13-,14+/m1/s1
InChIKeySFHMKUALUHIBHB-BIHARUESSA-N
XLogP1.22
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.22
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'}

Analyze (E)-6-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4-methylhex-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-6-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4-methylhex-4-enoic acid (CID 127038027) is (E)-6-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4-methylhex-4-enoic acid is CC1=CC(=O)[C@]2(C/C=C(\C)CCC(=O)O)O[C@@H]2[C@@H]1O.
What is the InChIKey of (E)-6-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4-methylhex-4-enoic acid?
The InChIKey is SFHMKUALUHIBHB-BIHARUESSA-N. The full InChI is InChI=1S/C14H18O5/c1-8(3-4-11(16)17)5-6-14-10(15)7-9(2)12(18)13(14)19-14/h5,7,12-13,18H,3-4,6H2,1-2H3,(H,16,17)/b8-5+/t12-,13-,14+/m1/s1.
What are the key properties of (E)-6-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4-methylhex-4-enoic acid?
(E)-6-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4-methylhex-4-enoic acid has a molecular weight of 266.29 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4-methylhex-4-enoic acid is sourced from PubChem (CID 127038027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).