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

C9H18O8 — CID 159843269

IUPACethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-methoxyhexanoate
SMILESCCOC(=O)[C@@](O)(OC)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H18O8/c1-3-17-8(14)9(15,16-2)7(13)6(12)5(11)4-10/h5-7,10-13,15H,3-4H2,1-2H3/t5-,6-,7+,9+/m1/s1
InChIKeyNOYPKUGQQHPIOP-JAKMQLQISA-N
MW254.23 g/mol
LogP-3.04
Rot. Bonds7

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

ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-methoxyhexanoate (PubChem CID 159843269) has the molecular formula C9H18O8 and a molecular weight of 254.23 g/mol. Its IUPAC name is ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-methoxyhexanoate.

Molecular Properties

Compound Nameethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-methoxyhexanoate
PubChem CID159843269
Molecular FormulaC9H18O8
Molecular Weight254.23 g/mol
Exact Mass254.10
IUPAC Nameethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-methoxyhexanoate
SMILESCCOC(=O)[C@@](O)(OC)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H18O8/c1-3-17-8(14)9(15,16-2)7(13)6(12)5(11)4-10/h5-7,10-13,15H,3-4H2,1-2H3/t5-,6-,7+,9+/m1/s1
InChIKeyNOYPKUGQQHPIOP-JAKMQLQISA-N
XLogP-3.04
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 5-3.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (4R)-2,2-difluoro-3,4,5-trihydroxypentanoate
CID 143803967
ethyl (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218813
ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218815
ethyl (2R,3R,4R)-2-fluoro-3,4,5-trihydroxypentanoate
CID 131864124
ethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 54186591
2,3-dihydroxypropyl 2,3,4,5,6-pentahydroxy-2-methylhexanoate
CID 175213467
(2R,3R,4R,5R)-2-amino-2,3,4,5,6-pentahydroxyhexanoic acid
CID 163211863
ethyl 3-hydroxy-2,2-dimethoxybutanoate
CID 88708132
4,5,6,7-tetrahydroxy-3-methoxy-3,4-dimethylheptan-2-one
CID 22600717
2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid
CID 22856678
6-amino-5-methylhexane-1,2,3,4,5-pentol
CID 174511102
ethyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate
CID 11790320

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-methoxyhexanoate?
The IUPAC name of ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-methoxyhexanoate (CID 159843269) is ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-methoxyhexanoate.
What is the SMILES notation for ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-methoxyhexanoate?
The canonical SMILES for ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-methoxyhexanoate is CCOC(=O)[C@@](O)(OC)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-methoxyhexanoate?
The InChIKey is NOYPKUGQQHPIOP-JAKMQLQISA-N. The full InChI is InChI=1S/C9H18O8/c1-3-17-8(14)9(15,16-2)7(13)6(12)5(11)4-10/h5-7,10-13,15H,3-4H2,1-2H3/t5-,6-,7+,9+/m1/s1.
What are the key properties of ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-methoxyhexanoate?
ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-methoxyhexanoate has a molecular weight of 254.23 g/mol, XLogP of -3.04, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-methoxyhexanoate is sourced from PubChem (CID 159843269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).