ethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate

C9H18O8 — CID 54186591

IUPACethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
SMILESCCOC(=O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C9H18O8/c1-2-17-9(16)8(15)7(14)6(13)5(12)4(11)3-10/h4-8,10-15H,2-3H2,1H3/t4-,5+,6-,7-,8-/m1/s1
InChIKeyPFNFLAWZADLTNN-OZRXBMAMSA-N
MW254.23 g/mol
LogP-3.65
Rot. Bonds7

About ethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate

ethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate (PubChem CID 54186591) has the molecular formula C9H18O8 and a molecular weight of 254.23 g/mol. Its IUPAC name is ethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate.

Molecular Properties

Compound Nameethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
PubChem CID54186591
Molecular FormulaC9H18O8
Molecular Weight254.23 g/mol
Exact Mass254.10
IUPAC Nameethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
SMILESCCOC(=O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C9H18O8/c1-2-17-9(16)8(15)7(14)6(13)5(12)4(11)3-10/h4-8,10-15H,2-3H2,1H3/t4-,5+,6-,7-,8-/m1/s1
InChIKeyPFNFLAWZADLTNN-OZRXBMAMSA-N
XLogP-3.65
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.23
LogP ≤ 5-3.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze ethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate with MolForge

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Related Compounds

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
dihydroxy-methyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyphosphanium
CID 87367328
methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate
CID 122443560
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174757733
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 90401514
ethyl (2R,3R,4R)-2-fluoro-3,4,5-trihydroxypentanoate
CID 131864124
2-aminoethyl 2,3,4,5,6-pentahydroxyhexanoate
CID 87421564
pentanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 135149070
sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 173465428
2-oxoethyl 2,3,4,5,6-pentahydroxyhexanoate
CID 139960257
ethyl (2R,3S,4R,5R)-2-acetyloxy-3,4,5,6-tetrahydroxyhexanoate
CID 118665846

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate?
The IUPAC name of ethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate (CID 54186591) is ethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate.
What is the SMILES notation for ethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate?
The canonical SMILES for ethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate is CCOC(=O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of ethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate?
The InChIKey is PFNFLAWZADLTNN-OZRXBMAMSA-N. The full InChI is InChI=1S/C9H18O8/c1-2-17-9(16)8(15)7(14)6(13)5(12)4(11)3-10/h4-8,10-15H,2-3H2,1H3/t4-,5+,6-,7-,8-/m1/s1.
What are the key properties of ethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate?
ethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate has a molecular weight of 254.23 g/mol, XLogP of -3.65, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate is sourced from PubChem (CID 54186591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).