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

C8H12O5 — CID 67217207

IUPAC1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethanone
SMILESCC(=O)C1=C[C@@H](O)[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C8H12O5/c1-4(10)6-2-5(11)8(12)7(3-9)13-6/h2,5,7-9,11-12H,3H2,1H3/t5-,7-,8+/m1/s1
InChIKeyAQNDHQMFFZMOIT-NJUXHZRNSA-N
MW188.18 g/mol
LogP-1.43
Rot. Bonds2

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

1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethanone (PubChem CID 67217207) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethanone
PubChem CID67217207
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethanone
SMILESCC(=O)C1=C[C@@H](O)[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C8H12O5/c1-4(10)6-2-5(11)8(12)7(3-9)13-6/h2,5,7-9,11-12H,3H2,1H3/t5-,7-,8+/m1/s1
InChIKeyAQNDHQMFFZMOIT-NJUXHZRNSA-N
XLogP-1.43
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethanone?
The IUPAC name of 1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethanone (CID 67217207) is 1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethanone.
What is the SMILES notation for 1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethanone?
The canonical SMILES for 1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethanone is CC(=O)C1=C[C@@H](O)[C@H](O)[C@@H](CO)O1.
What is the InChIKey of 1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethanone?
The InChIKey is AQNDHQMFFZMOIT-NJUXHZRNSA-N. The full InChI is InChI=1S/C8H12O5/c1-4(10)6-2-5(11)8(12)7(3-9)13-6/h2,5,7-9,11-12H,3H2,1H3/t5-,7-,8+/m1/s1.
What are the key properties of 1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethanone?
1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethanone has a molecular weight of 188.18 g/mol, XLogP of -1.43, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethanone is sourced from PubChem (CID 67217207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).