4-hydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid

C10H16O7 — CID 163584671

IUPAC4-hydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid
SMILESCOC1(C(=O)O)CC(O)C(C)C([C@H](O)C=O)O1
InChIInChI=1S/C10H16O7/c1-5-6(12)3-10(16-2,9(14)15)17-8(5)7(13)4-11/h4-8,12-13H,3H2,1-2H3,(H,14,15)/t5?,6?,7-,8?,10?/m1/s1
InChIKeyGZSSJXWCBVABAK-DOTKPNDRSA-N
MW248.23 g/mol
LogP-1.24
Rot. Bonds4

About 4-hydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid

4-hydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid (PubChem CID 163584671) has the molecular formula C10H16O7 and a molecular weight of 248.23 g/mol. Its IUPAC name is 4-hydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid
PubChem CID163584671
Molecular FormulaC10H16O7
Molecular Weight248.23 g/mol
Exact Mass248.09
IUPAC Name4-hydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid
SMILESCOC1(C(=O)O)CC(O)C(C)C([C@H](O)C=O)O1
InChIInChI=1S/C10H16O7/c1-5-6(12)3-10(16-2,9(14)15)17-8(5)7(13)4-11/h4-8,12-13H,3H2,1-2H3,(H,14,15)/t5?,6?,7-,8?,10?/m1/s1
InChIKeyGZSSJXWCBVABAK-DOTKPNDRSA-N
XLogP-1.24
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid?
The IUPAC name of 4-hydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid (CID 163584671) is 4-hydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid is COC1(C(=O)O)CC(O)C(C)C([C@H](O)C=O)O1.
What is the InChIKey of 4-hydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid?
The InChIKey is GZSSJXWCBVABAK-DOTKPNDRSA-N. The full InChI is InChI=1S/C10H16O7/c1-5-6(12)3-10(16-2,9(14)15)17-8(5)7(13)4-11/h4-8,12-13H,3H2,1-2H3,(H,14,15)/t5?,6?,7-,8?,10?/m1/s1.
What are the key properties of 4-hydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid?
4-hydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid has a molecular weight of 248.23 g/mol, XLogP of -1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid is sourced from PubChem (CID 163584671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).