1-[1-hydroxy-2-(2-methyl-5-oxo-2H-furan-4-yl)ethyl]-4,4-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one

C14H18O5 — CID 10015758

IUPAC1-[1-hydroxy-2-(2-methyl-5-oxo-2H-furan-4-yl)ethyl]-4,4-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1C=C(CC(O)C23CC2C(C)(C)OC3=O)C(=O)O1
InChIInChI=1S/C14H18O5/c1-7-4-8(11(16)18-7)5-10(15)14-6-9(14)13(2,3)19-12(14)17/h4,7,9-10,15H,5-6H2,1-3H3
InChIKeyUQOLUJIRDKSNLW-UHFFFAOYSA-N
MW266.29 g/mol
LogP0.95
Rot. Bonds3

About 1-[1-hydroxy-2-(2-methyl-5-oxo-2H-furan-4-yl)ethyl]-4,4-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one

1-[1-hydroxy-2-(2-methyl-5-oxo-2H-furan-4-yl)ethyl]-4,4-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 10015758) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 1-[1-hydroxy-2-(2-methyl-5-oxo-2H-furan-4-yl)ethyl]-4,4-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name1-[1-hydroxy-2-(2-methyl-5-oxo-2H-furan-4-yl)ethyl]-4,4-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID10015758
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name1-[1-hydroxy-2-(2-methyl-5-oxo-2H-furan-4-yl)ethyl]-4,4-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1C=C(CC(O)C23CC2C(C)(C)OC3=O)C(=O)O1
InChIInChI=1S/C14H18O5/c1-7-4-8(11(16)18-7)5-10(15)14-6-9(14)13(2,3)19-12(14)17/h4,7,9-10,15H,5-6H2,1-3H3
InChIKeyUQOLUJIRDKSNLW-UHFFFAOYSA-N
XLogP0.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxy-2-(2-methyl-5-oxo-2H-furan-4-yl)ethyl]-4,4-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 1-[1-hydroxy-2-(2-methyl-5-oxo-2H-furan-4-yl)ethyl]-4,4-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one (CID 10015758) is 1-[1-hydroxy-2-(2-methyl-5-oxo-2H-furan-4-yl)ethyl]-4,4-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 1-[1-hydroxy-2-(2-methyl-5-oxo-2H-furan-4-yl)ethyl]-4,4-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 1-[1-hydroxy-2-(2-methyl-5-oxo-2H-furan-4-yl)ethyl]-4,4-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one is CC1C=C(CC(O)C23CC2C(C)(C)OC3=O)C(=O)O1.
What is the InChIKey of 1-[1-hydroxy-2-(2-methyl-5-oxo-2H-furan-4-yl)ethyl]-4,4-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is UQOLUJIRDKSNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-7-4-8(11(16)18-7)5-10(15)14-6-9(14)13(2,3)19-12(14)17/h4,7,9-10,15H,5-6H2,1-3H3.
What are the key properties of 1-[1-hydroxy-2-(2-methyl-5-oxo-2H-furan-4-yl)ethyl]-4,4-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
1-[1-hydroxy-2-(2-methyl-5-oxo-2H-furan-4-yl)ethyl]-4,4-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 266.29 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxy-2-(2-methyl-5-oxo-2H-furan-4-yl)ethyl]-4,4-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 10015758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).