(2R)-3-hydroxy-4-(4-hydroxybutanoyl)-2-methyl-2H-furan-5-one

C9H12O5 — CID 134860889

IUPAC(2R)-3-hydroxy-4-(4-hydroxybutanoyl)-2-methyl-2H-furan-5-one
SMILESC[C@H]1OC(=O)C(C(=O)CCCO)=C1O
InChIInChI=1S/C9H12O5/c1-5-8(12)7(9(13)14-5)6(11)3-2-4-10/h5,10,12H,2-4H2,1H3/t5-/m1/s1
InChIKeyVZBAEWPSWQOTBS-RXMQYKEDSA-N
MW200.19 g/mol
LogP0.09
Rot. Bonds4

About (2R)-3-hydroxy-4-(4-hydroxybutanoyl)-2-methyl-2H-furan-5-one

(2R)-3-hydroxy-4-(4-hydroxybutanoyl)-2-methyl-2H-furan-5-one (PubChem CID 134860889) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is (2R)-3-hydroxy-4-(4-hydroxybutanoyl)-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-3-hydroxy-4-(4-hydroxybutanoyl)-2-methyl-2H-furan-5-one
PubChem CID134860889
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name(2R)-3-hydroxy-4-(4-hydroxybutanoyl)-2-methyl-2H-furan-5-one
SMILESC[C@H]1OC(=O)C(C(=O)CCCO)=C1O
InChIInChI=1S/C9H12O5/c1-5-8(12)7(9(13)14-5)6(11)3-2-4-10/h5,10,12H,2-4H2,1H3/t5-/m1/s1
InChIKeyVZBAEWPSWQOTBS-RXMQYKEDSA-N
XLogP0.09
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-4-(4-hydroxybutanoyl)-2-methyl-2H-furan-5-one?
The IUPAC name of (2R)-3-hydroxy-4-(4-hydroxybutanoyl)-2-methyl-2H-furan-5-one (CID 134860889) is (2R)-3-hydroxy-4-(4-hydroxybutanoyl)-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2R)-3-hydroxy-4-(4-hydroxybutanoyl)-2-methyl-2H-furan-5-one?
The canonical SMILES for (2R)-3-hydroxy-4-(4-hydroxybutanoyl)-2-methyl-2H-furan-5-one is C[C@H]1OC(=O)C(C(=O)CCCO)=C1O.
What is the InChIKey of (2R)-3-hydroxy-4-(4-hydroxybutanoyl)-2-methyl-2H-furan-5-one?
The InChIKey is VZBAEWPSWQOTBS-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H12O5/c1-5-8(12)7(9(13)14-5)6(11)3-2-4-10/h5,10,12H,2-4H2,1H3/t5-/m1/s1.
What are the key properties of (2R)-3-hydroxy-4-(4-hydroxybutanoyl)-2-methyl-2H-furan-5-one?
(2R)-3-hydroxy-4-(4-hydroxybutanoyl)-2-methyl-2H-furan-5-one has a molecular weight of 200.19 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-4-(4-hydroxybutanoyl)-2-methyl-2H-furan-5-one is sourced from PubChem (CID 134860889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).