ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

C8H16O7 — CID 54218816

IUPACethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESCCOC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H16O7/c1-2-15-8(14)7(13)6(12)5(11)4(10)3-9/h4-7,9-13H,2-3H2,1H3/t4-,5-,6+,7-/m1/s1
InChIKeyQBBRCDKRUGWCFL-MVIOUDGNSA-N
MW224.21 g/mol
LogP-3.01
Rot. Bonds6

About ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (PubChem CID 54218816) has the molecular formula C8H16O7 and a molecular weight of 224.21 g/mol. Its IUPAC name is ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.

Molecular Properties

Compound Nameethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
PubChem CID54218816
Molecular FormulaC8H16O7
Molecular Weight224.21 g/mol
Exact Mass224.09
IUPAC Nameethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESCCOC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H16O7/c1-2-15-8(14)7(13)6(12)5(11)4(10)3-9/h4-7,9-13H,2-3H2,1H3/t4-,5-,6+,7-/m1/s1
InChIKeyQBBRCDKRUGWCFL-MVIOUDGNSA-N
XLogP-3.01
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 5-3.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The IUPAC name of ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (CID 54218816) is ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.
What is the SMILES notation for ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The canonical SMILES for ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is CCOC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The InChIKey is QBBRCDKRUGWCFL-MVIOUDGNSA-N. The full InChI is InChI=1S/C8H16O7/c1-2-15-8(14)7(13)6(12)5(11)4(10)3-9/h4-7,9-13H,2-3H2,1H3/t4-,5-,6+,7-/m1/s1.
What are the key properties of ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate has a molecular weight of 224.21 g/mol, XLogP of -3.01, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is sourced from PubChem (CID 54218816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).