methyl (2R)-2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyacetate

C9H10O7 — CID 54733271

IUPACmethyl (2R)-2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyacetate
SMILESCOC(=O)[C@H](O)[C@H]1OC(=O)C(C(C)=O)=C1O
InChIInChI=1S/C9H10O7/c1-3(10)4-5(11)7(16-8(4)13)6(12)9(14)15-2/h6-7,11-12H,1-2H3/t6-,7+/m1/s1
InChIKeyCCSKTBHSIIGSEP-RQJHMYQMSA-N
MW230.17 g/mol
LogP-1.15
Rot. Bonds3

About methyl (2R)-2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyacetate

methyl (2R)-2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyacetate (PubChem CID 54733271) has the molecular formula C9H10O7 and a molecular weight of 230.17 g/mol. Its IUPAC name is methyl (2R)-2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyacetate
PubChem CID54733271
Molecular FormulaC9H10O7
Molecular Weight230.17 g/mol
Exact Mass230.04
IUPAC Namemethyl (2R)-2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyacetate
SMILESCOC(=O)[C@H](O)[C@H]1OC(=O)C(C(C)=O)=C1O
InChIInChI=1S/C9H10O7/c1-3(10)4-5(11)7(16-8(4)13)6(12)9(14)15-2/h6-7,11-12H,1-2H3/t6-,7+/m1/s1
InChIKeyCCSKTBHSIIGSEP-RQJHMYQMSA-N
XLogP-1.15
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.17
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 methyl (2R)-2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyacetate?
The IUPAC name of methyl (2R)-2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyacetate (CID 54733271) is methyl (2R)-2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyacetate.
What is the SMILES notation for methyl (2R)-2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyacetate?
The canonical SMILES for methyl (2R)-2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyacetate is COC(=O)[C@H](O)[C@H]1OC(=O)C(C(C)=O)=C1O.
What is the InChIKey of methyl (2R)-2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyacetate?
The InChIKey is CCSKTBHSIIGSEP-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H10O7/c1-3(10)4-5(11)7(16-8(4)13)6(12)9(14)15-2/h6-7,11-12H,1-2H3/t6-,7+/m1/s1.
What are the key properties of methyl (2R)-2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyacetate?
methyl (2R)-2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyacetate has a molecular weight of 230.17 g/mol, XLogP of -1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyacetate is sourced from PubChem (CID 54733271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).