methyl 2-[(2S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate

C9H16O6 — CID 11229735

IUPACmethyl 2-[(2S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@H](O)[C@@H](O)[C@H](CO)O1
InChIInChI=1S/C9H16O6/c1-14-8(12)3-5-2-6(11)9(13)7(4-10)15-5/h5-7,9-11,13H,2-4H2,1H3/t5-,6-,7-,9+/m0/s1
InChIKeyHOESDCCILGOXHC-BMLSCUAFSA-N
MW220.22 g/mol
LogP-1.58
Rot. Bonds3

About methyl 2-[(2S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate

methyl 2-[(2S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate (PubChem CID 11229735) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is methyl 2-[(2S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate
PubChem CID11229735
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Namemethyl 2-[(2S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@H](O)[C@@H](O)[C@H](CO)O1
InChIInChI=1S/C9H16O6/c1-14-8(12)3-5-2-6(11)9(13)7(4-10)15-5/h5-7,9-11,13H,2-4H2,1H3/t5-,6-,7-,9+/m0/s1
InChIKeyHOESDCCILGOXHC-BMLSCUAFSA-N
XLogP-1.58
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate (CID 11229735) is methyl 2-[(2S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate is COC(=O)C[C@@H]1C[C@H](O)[C@@H](O)[C@H](CO)O1.
What is the InChIKey of methyl 2-[(2S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate?
The InChIKey is HOESDCCILGOXHC-BMLSCUAFSA-N. The full InChI is InChI=1S/C9H16O6/c1-14-8(12)3-5-2-6(11)9(13)7(4-10)15-5/h5-7,9-11,13H,2-4H2,1H3/t5-,6-,7-,9+/m0/s1.
What are the key properties of methyl 2-[(2S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate?
methyl 2-[(2S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate has a molecular weight of 220.22 g/mol, XLogP of -1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate is sourced from PubChem (CID 11229735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).