propyl 3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate

C10H12O6 — CID 156779687

IUPACpropyl 3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
SMILESCCCOC(=O)C12C=C(O)C(O)=C(O)C1O2
InChIInChI=1S/C10H12O6/c1-2-3-15-9(14)10-4-5(11)6(12)7(13)8(10)16-10/h4,8,11-13H,2-3H2,1H3
InChIKeyASUJOXQDPUROLL-UHFFFAOYSA-N
MW228.20 g/mol
LogP0.86
Rot. Bonds3

About propyl 3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate

propyl 3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate (PubChem CID 156779687) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is propyl 3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namepropyl 3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
PubChem CID156779687
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Namepropyl 3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
SMILESCCCOC(=O)C12C=C(O)C(O)=C(O)C1O2
InChIInChI=1S/C10H12O6/c1-2-3-15-9(14)10-4-5(11)6(12)7(13)8(10)16-10/h4,8,11-13H,2-3H2,1H3
InChIKeyASUJOXQDPUROLL-UHFFFAOYSA-N
XLogP0.86
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
The IUPAC name of propyl 3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate (CID 156779687) is propyl 3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate.
What is the SMILES notation for propyl 3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
The canonical SMILES for propyl 3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate is CCCOC(=O)C12C=C(O)C(O)=C(O)C1O2.
What is the InChIKey of propyl 3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
The InChIKey is ASUJOXQDPUROLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-2-3-15-9(14)10-4-5(11)6(12)7(13)8(10)16-10/h4,8,11-13H,2-3H2,1H3.
What are the key properties of propyl 3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
propyl 3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate has a molecular weight of 228.20 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate is sourced from PubChem (CID 156779687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).