methyl (3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate

C7H10O6 — CID 134820351

IUPACmethyl (3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](O)[C@@H](O)C(O)O1
InChIInChI=1S/C7H10O6/c1-12-6(10)4-2-3(8)5(9)7(11)13-4/h2-3,5,7-9,11H,1H3/t3-,5+,7?/m0/s1
InChIKeyKNJLRCXIQHOXIL-GRQBSOMGSA-N
MW190.15 g/mol
LogP-1.89
Rot. Bonds1

About methyl (3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate

methyl (3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 134820351) has the molecular formula C7H10O6 and a molecular weight of 190.15 g/mol. Its IUPAC name is methyl (3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID134820351
Molecular FormulaC7H10O6
Molecular Weight190.15 g/mol
Exact Mass190.05
IUPAC Namemethyl (3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](O)[C@@H](O)C(O)O1
InChIInChI=1S/C7H10O6/c1-12-6(10)4-2-3(8)5(9)7(11)13-4/h2-3,5,7-9,11H,1H3/t3-,5+,7?/m0/s1
InChIKeyKNJLRCXIQHOXIL-GRQBSOMGSA-N
XLogP-1.89
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.15
LogP ≤ 5-1.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate (CID 134820351) is methyl (3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=C[C@H](O)[C@@H](O)C(O)O1.
What is the InChIKey of methyl (3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is KNJLRCXIQHOXIL-GRQBSOMGSA-N. The full InChI is InChI=1S/C7H10O6/c1-12-6(10)4-2-3(8)5(9)7(11)13-4/h2-3,5,7-9,11H,1H3/t3-,5+,7?/m0/s1.
What are the key properties of methyl (3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 190.15 g/mol, XLogP of -1.89, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 134820351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).