(2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate

C8H11O5- — CID 44629546

IUPAC(2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESO=C([O-])C1=CCC[C@@H]([C@H](O)CO)O1
InChIInChI=1S/C8H12O5/c9-4-5(10)6-2-1-3-7(13-6)8(11)12/h3,5-6,9-10H,1-2,4H2,(H,11,12)/p-1/t5-,6+/m1/s1
InChIKeyAATDWNCXKRZKRP-RITPCOANSA-M
MW187.17 g/mol
LogP-1.85
Rot. Bonds3

About (2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate

(2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 44629546) has the molecular formula C8H11O5- and a molecular weight of 187.17 g/mol. Its IUPAC name is (2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Name(2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID44629546
Molecular FormulaC8H11O5-
Molecular Weight187.17 g/mol
Exact Mass187.06
IUPAC Name(2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESO=C([O-])C1=CCC[C@@H]([C@H](O)CO)O1
InChIInChI=1S/C8H12O5/c9-4-5(10)6-2-1-3-7(13-6)8(11)12/h3,5-6,9-10H,1-2,4H2,(H,11,12)/p-1/t5-,6+/m1/s1
InChIKeyAATDWNCXKRZKRP-RITPCOANSA-M
XLogP-1.85
TPSA89.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.17
LogP ≤ 5-1.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of (2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 44629546) is (2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for (2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for (2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate is O=C([O-])C1=CCC[C@@H]([C@H](O)CO)O1.
What is the InChIKey of (2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is AATDWNCXKRZKRP-RITPCOANSA-M. The full InChI is InChI=1S/C8H12O5/c9-4-5(10)6-2-1-3-7(13-6)8(11)12/h3,5-6,9-10H,1-2,4H2,(H,11,12)/p-1/t5-,6+/m1/s1.
What are the key properties of (2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate?
(2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 187.17 g/mol, XLogP of -1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 44629546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).