1-[(2R,3S,4R)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl]ethanone

C8H12O4 — CID 67908335

IUPAC1-[(2R,3S,4R)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl]ethanone
SMILESCC(=O)C1=C[C@@H](O)[C@H](O)[C@@H](C)O1
InChIInChI=1S/C8H12O4/c1-4(9)7-3-6(10)8(11)5(2)12-7/h3,5-6,8,10-11H,1-2H3/t5-,6-,8-/m1/s1
InChIKeyMIBVQSLJQJWKKS-ATRFCDNQSA-N
MW172.18 g/mol
LogP-0.40
Rot. Bonds1

About 1-[(2R,3S,4R)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl]ethanone

1-[(2R,3S,4R)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl]ethanone (PubChem CID 67908335) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 1-[(2R,3S,4R)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3S,4R)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl]ethanone
PubChem CID67908335
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name1-[(2R,3S,4R)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl]ethanone
SMILESCC(=O)C1=C[C@@H](O)[C@H](O)[C@@H](C)O1
InChIInChI=1S/C8H12O4/c1-4(9)7-3-6(10)8(11)5(2)12-7/h3,5-6,8,10-11H,1-2H3/t5-,6-,8-/m1/s1
InChIKeyMIBVQSLJQJWKKS-ATRFCDNQSA-N
XLogP-0.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,3S,4R)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl]ethanone?
The IUPAC name of 1-[(2R,3S,4R)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl]ethanone (CID 67908335) is 1-[(2R,3S,4R)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl]ethanone.
What is the SMILES notation for 1-[(2R,3S,4R)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl]ethanone?
The canonical SMILES for 1-[(2R,3S,4R)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl]ethanone is CC(=O)C1=C[C@@H](O)[C@H](O)[C@@H](C)O1.
What is the InChIKey of 1-[(2R,3S,4R)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl]ethanone?
The InChIKey is MIBVQSLJQJWKKS-ATRFCDNQSA-N. The full InChI is InChI=1S/C8H12O4/c1-4(9)7-3-6(10)8(11)5(2)12-7/h3,5-6,8,10-11H,1-2H3/t5-,6-,8-/m1/s1.
What are the key properties of 1-[(2R,3S,4R)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl]ethanone?
1-[(2R,3S,4R)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl]ethanone has a molecular weight of 172.18 g/mol, XLogP of -0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl]ethanone is sourced from PubChem (CID 67908335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).