1-[(2S,3S)-3-hydroxy-2-methoxy-3,4-dihydro-2H-pyran-6-yl]propan-1-one

C9H14O4 — CID 130977901

IUPAC1-[(2S,3S)-3-hydroxy-2-methoxy-3,4-dihydro-2H-pyran-6-yl]propan-1-one
SMILESCCC(=O)C1=CC[C@H](O)[C@@H](OC)O1
InChIInChI=1S/C9H14O4/c1-3-6(10)8-5-4-7(11)9(12-2)13-8/h5,7,9,11H,3-4H2,1-2H3/t7-,9-/m0/s1
InChIKeyFFRSWLAHHUJDHE-CBAPKCEASA-N
MW186.21 g/mol
LogP0.60
Rot. Bonds3

About 1-[(2S,3S)-3-hydroxy-2-methoxy-3,4-dihydro-2H-pyran-6-yl]propan-1-one

1-[(2S,3S)-3-hydroxy-2-methoxy-3,4-dihydro-2H-pyran-6-yl]propan-1-one (PubChem CID 130977901) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 1-[(2S,3S)-3-hydroxy-2-methoxy-3,4-dihydro-2H-pyran-6-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,3S)-3-hydroxy-2-methoxy-3,4-dihydro-2H-pyran-6-yl]propan-1-one
PubChem CID130977901
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name1-[(2S,3S)-3-hydroxy-2-methoxy-3,4-dihydro-2H-pyran-6-yl]propan-1-one
SMILESCCC(=O)C1=CC[C@H](O)[C@@H](OC)O1
InChIInChI=1S/C9H14O4/c1-3-6(10)8-5-4-7(11)9(12-2)13-8/h5,7,9,11H,3-4H2,1-2H3/t7-,9-/m0/s1
InChIKeyFFRSWLAHHUJDHE-CBAPKCEASA-N
XLogP0.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2S,3S)-3-hydroxy-2-methoxy-3,4-dihydro-2H-pyran-6-yl]propan-1-one 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-[(2S,3S)-3-hydroxy-2-methoxy-3,4-dihydro-2H-pyran-6-yl]propan-1-one?
The IUPAC name of 1-[(2S,3S)-3-hydroxy-2-methoxy-3,4-dihydro-2H-pyran-6-yl]propan-1-one (CID 130977901) is 1-[(2S,3S)-3-hydroxy-2-methoxy-3,4-dihydro-2H-pyran-6-yl]propan-1-one.
What is the SMILES notation for 1-[(2S,3S)-3-hydroxy-2-methoxy-3,4-dihydro-2H-pyran-6-yl]propan-1-one?
The canonical SMILES for 1-[(2S,3S)-3-hydroxy-2-methoxy-3,4-dihydro-2H-pyran-6-yl]propan-1-one is CCC(=O)C1=CC[C@H](O)[C@@H](OC)O1.
What is the InChIKey of 1-[(2S,3S)-3-hydroxy-2-methoxy-3,4-dihydro-2H-pyran-6-yl]propan-1-one?
The InChIKey is FFRSWLAHHUJDHE-CBAPKCEASA-N. The full InChI is InChI=1S/C9H14O4/c1-3-6(10)8-5-4-7(11)9(12-2)13-8/h5,7,9,11H,3-4H2,1-2H3/t7-,9-/m0/s1.
What are the key properties of 1-[(2S,3S)-3-hydroxy-2-methoxy-3,4-dihydro-2H-pyran-6-yl]propan-1-one?
1-[(2S,3S)-3-hydroxy-2-methoxy-3,4-dihydro-2H-pyran-6-yl]propan-1-one has a molecular weight of 186.21 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-hydroxy-2-methoxy-3,4-dihydro-2H-pyran-6-yl]propan-1-one is sourced from PubChem (CID 130977901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).