(5S)-5-hydroxy-4-methoxy-5-propan-2-ylfuran-2-one

C8H12O4 — CID 40561655

IUPAC(5S)-5-hydroxy-4-methoxy-5-propan-2-ylfuran-2-one
SMILESCOC1=CC(=O)O[C@@]1(O)C(C)C
InChIInChI=1S/C8H12O4/c1-5(2)8(10)6(11-3)4-7(9)12-8/h4-5,10H,1-3H3/t8-/m0/s1
InChIKeyXMLBVCBGTUQJHY-QMMMGPOBSA-N
MW172.18 g/mol
LogP0.42
Rot. Bonds2

About (5S)-5-hydroxy-4-methoxy-5-propan-2-ylfuran-2-one

(5S)-5-hydroxy-4-methoxy-5-propan-2-ylfuran-2-one (PubChem CID 40561655) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (5S)-5-hydroxy-4-methoxy-5-propan-2-ylfuran-2-one.

Molecular Properties

Compound Name(5S)-5-hydroxy-4-methoxy-5-propan-2-ylfuran-2-one
PubChem CID40561655
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(5S)-5-hydroxy-4-methoxy-5-propan-2-ylfuran-2-one
SMILESCOC1=CC(=O)O[C@@]1(O)C(C)C
InChIInChI=1S/C8H12O4/c1-5(2)8(10)6(11-3)4-7(9)12-8/h4-5,10H,1-3H3/t8-/m0/s1
InChIKeyXMLBVCBGTUQJHY-QMMMGPOBSA-N
XLogP0.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-hydroxy-4-methoxy-5-propan-2-ylfuran-2-one?
The IUPAC name of (5S)-5-hydroxy-4-methoxy-5-propan-2-ylfuran-2-one (CID 40561655) is (5S)-5-hydroxy-4-methoxy-5-propan-2-ylfuran-2-one.
What is the SMILES notation for (5S)-5-hydroxy-4-methoxy-5-propan-2-ylfuran-2-one?
The canonical SMILES for (5S)-5-hydroxy-4-methoxy-5-propan-2-ylfuran-2-one is COC1=CC(=O)O[C@@]1(O)C(C)C.
What is the InChIKey of (5S)-5-hydroxy-4-methoxy-5-propan-2-ylfuran-2-one?
The InChIKey is XMLBVCBGTUQJHY-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(2)8(10)6(11-3)4-7(9)12-8/h4-5,10H,1-3H3/t8-/m0/s1.
What are the key properties of (5S)-5-hydroxy-4-methoxy-5-propan-2-ylfuran-2-one?
(5S)-5-hydroxy-4-methoxy-5-propan-2-ylfuran-2-one has a molecular weight of 172.18 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-hydroxy-4-methoxy-5-propan-2-ylfuran-2-one is sourced from PubChem (CID 40561655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).