sodium 2-hydroxy-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetate

C7H11NaO7 — CID 153429784

IUPACsodium 2-hydroxy-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetate
SMILESO=C([O-])C(O)C1OC[C@@H](O)[C@H](O)[C@H]1O.[Na+]
InChIInChI=1S/C7H12O7.Na/c8-2-1-14-6(4(10)3(2)9)5(11)7(12)13;/h2-6,8-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3+,4-,5?,6?;/m1./s1
InChIKeyRTEWRCHSNHCPMS-AHDFEMONSA-M
MW230.15 g/mol
LogP-7.42
Rot. Bonds2

About sodium 2-hydroxy-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetate

sodium 2-hydroxy-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetate (PubChem CID 153429784) has the molecular formula C7H11NaO7 and a molecular weight of 230.15 g/mol. Its IUPAC name is sodium 2-hydroxy-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetate.

Molecular Properties

Compound Namesodium 2-hydroxy-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetate
PubChem CID153429784
Molecular FormulaC7H11NaO7
Molecular Weight230.15 g/mol
Exact Mass230.04
IUPAC Namesodium 2-hydroxy-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetate
SMILESO=C([O-])C(O)C1OC[C@@H](O)[C@H](O)[C@H]1O.[Na+]
InChIInChI=1S/C7H12O7.Na/c8-2-1-14-6(4(10)3(2)9)5(11)7(12)13;/h2-6,8-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3+,4-,5?,6?;/m1./s1
InChIKeyRTEWRCHSNHCPMS-AHDFEMONSA-M
XLogP-7.42
TPSA130.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.15
LogP ≤ 5-7.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[(2S,3S,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 159612670
(2S,3S,4R)-2-[1,2-dihydroxy-2-[(2S,3S,4R)-3,4,5-trihydroxyoxan-2-yl]ethyl]oxane-3,4,5-triol
CID 57168192
4-hydroxy-3-oxo-4-[(2S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]butanoic acid
CID 174050494
(2S,3R,4R,5S)-2-[chloro(hydroxy)methyl]oxane-3,4,5-triol
CID 54301911
ethyl (2R)-2-[(2S,3S,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetate
CID 10856641
(3S)-2-[(1R)-1,2-dihydroxyethyl]oxane-3,4,5-triol
CID 67951819
(2S,3R,4S)-2-[(1R)-1-hydroxyethyl]oxolane-3,4-diol
CID 18667402
(2S)-2-[(2R,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetate
CID 91825577
sodium 4,5-dihydroxyoxane-2-carboxylate
CID 23518372
(2S,3S,4S)-2-[(1S)-1,2-dihydroxyethyl]oxolane-3,4-diol
CID 11073753
(2S,3S,4S)-2-[hydroxy(phosphorosooxy)methyl]oxolane-3,4-diol
CID 91425120
[(2R)-2-[(2R,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] acetate
CID 118147027

Frequently Asked Questions

What is the IUPAC name of sodium 2-hydroxy-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetate?
The IUPAC name of sodium 2-hydroxy-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetate (CID 153429784) is sodium 2-hydroxy-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetate.
What is the SMILES notation for sodium 2-hydroxy-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetate?
The canonical SMILES for sodium 2-hydroxy-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetate is O=C([O-])C(O)C1OC[C@@H](O)[C@H](O)[C@H]1O.[Na+].
What is the InChIKey of sodium 2-hydroxy-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetate?
The InChIKey is RTEWRCHSNHCPMS-AHDFEMONSA-M. The full InChI is InChI=1S/C7H12O7.Na/c8-2-1-14-6(4(10)3(2)9)5(11)7(12)13;/h2-6,8-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3+,4-,5?,6?;/m1./s1.
What are the key properties of sodium 2-hydroxy-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetate?
sodium 2-hydroxy-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetate has a molecular weight of 230.15 g/mol, XLogP of -7.42, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxy-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetate is sourced from PubChem (CID 153429784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).