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

C7H13NaO8 — CID 23707505

IUPACsodium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
SMILESO=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Na+]
InChIInChI=1S/C7H14O8.Na/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/q;+1/p-1/t2-,3-,4+,5-,6?;/m1./s1
InChIKeyFMYOMWCQJXWGEN-BMZZJELJSA-M
MW248.16 g/mol
LogP-8.46
Rot. Bonds6

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

sodium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate (PubChem CID 23707505) has the molecular formula C7H13NaO8 and a molecular weight of 248.16 g/mol. Its IUPAC name is sodium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
PubChem CID23707505
Molecular FormulaC7H13NaO8
Molecular Weight248.16 g/mol
Exact Mass248.05
IUPAC Namesodium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
SMILESO=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Na+]
InChIInChI=1S/C7H14O8.Na/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/q;+1/p-1/t2-,3-,4+,5-,6?;/m1./s1
InChIKeyFMYOMWCQJXWGEN-BMZZJELJSA-M
XLogP-8.46
TPSA161.51 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.16
LogP ≤ 5-8.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of sodium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate?
The IUPAC name of sodium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate (CID 23707505) is sodium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate.
What is the SMILES notation for sodium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate?
The canonical SMILES for sodium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate is O=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Na+].
What is the InChIKey of sodium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate?
The InChIKey is FMYOMWCQJXWGEN-BMZZJELJSA-M. The full InChI is InChI=1S/C7H14O8.Na/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/q;+1/p-1/t2-,3-,4+,5-,6?;/m1./s1.
What are the key properties of sodium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate?
sodium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate has a molecular weight of 248.16 g/mol, XLogP of -8.46, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate is sourced from PubChem (CID 23707505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).