5-[2-(2,5-dihydroxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methyloxolan-2-one

C15H18O4 — CID 118554454

IUPAC5-[2-(2,5-dihydroxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methyloxolan-2-one
SMILESCC1(CCc2cc(O)c3c(c2O)CC3)CCC(=O)O1
InChIInChI=1S/C15H18O4/c1-15(7-5-13(17)19-15)6-4-9-8-12(16)10-2-3-11(10)14(9)18/h8,16,18H,2-7H2,1H3
InChIKeyPMLIRLZDAJYMAT-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.22
Rot. Bonds3

About 5-[2-(2,5-dihydroxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methyloxolan-2-one

5-[2-(2,5-dihydroxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methyloxolan-2-one (PubChem CID 118554454) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is 5-[2-(2,5-dihydroxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name5-[2-(2,5-dihydroxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methyloxolan-2-one
PubChem CID118554454
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name5-[2-(2,5-dihydroxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methyloxolan-2-one
SMILESCC1(CCc2cc(O)c3c(c2O)CC3)CCC(=O)O1
InChIInChI=1S/C15H18O4/c1-15(7-5-13(17)19-15)6-4-9-8-12(16)10-2-3-11(10)14(9)18/h8,16,18H,2-7H2,1H3
InChIKeyPMLIRLZDAJYMAT-UHFFFAOYSA-N
XLogP2.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,5-dihydroxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methyloxolan-2-one?
The IUPAC name of 5-[2-(2,5-dihydroxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methyloxolan-2-one (CID 118554454) is 5-[2-(2,5-dihydroxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methyloxolan-2-one.
What is the SMILES notation for 5-[2-(2,5-dihydroxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methyloxolan-2-one?
The canonical SMILES for 5-[2-(2,5-dihydroxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methyloxolan-2-one is CC1(CCc2cc(O)c3c(c2O)CC3)CCC(=O)O1.
What is the InChIKey of 5-[2-(2,5-dihydroxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methyloxolan-2-one?
The InChIKey is PMLIRLZDAJYMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-15(7-5-13(17)19-15)6-4-9-8-12(16)10-2-3-11(10)14(9)18/h8,16,18H,2-7H2,1H3.
What are the key properties of 5-[2-(2,5-dihydroxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methyloxolan-2-one?
5-[2-(2,5-dihydroxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methyloxolan-2-one has a molecular weight of 262.30 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,5-dihydroxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methyloxolan-2-one is sourced from PubChem (CID 118554454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).