sodium 3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoate

C9H15NaO7 — CID 23678500

IUPACsodium 3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoate
SMILESCO[C@H]1O[C@H](CCC(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C9H16O7.Na/c1-15-9-8(14)7(13)6(12)4(16-9)2-3-5(10)11;/h4,6-9,12-14H,2-3H2,1H3,(H,10,11);/q;+1/p-1/t4-,6-,7+,8+,9+;/m1./s1
InChIKeyCEDJXDXXSOKGFJ-JYZXNKRMSA-M
MW258.20 g/mol
LogP-6.03
Rot. Bonds4

About sodium 3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoate

sodium 3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoate (PubChem CID 23678500) has the molecular formula C9H15NaO7 and a molecular weight of 258.20 g/mol. Its IUPAC name is sodium 3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoate.

Molecular Properties

Compound Namesodium 3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoate
PubChem CID23678500
Molecular FormulaC9H15NaO7
Molecular Weight258.20 g/mol
Exact Mass258.07
IUPAC Namesodium 3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoate
SMILESCO[C@H]1O[C@H](CCC(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C9H16O7.Na/c1-15-9-8(14)7(13)6(12)4(16-9)2-3-5(10)11;/h4,6-9,12-14H,2-3H2,1H3,(H,10,11);/q;+1/p-1/t4-,6-,7+,8+,9+;/m1./s1
InChIKeyCEDJXDXXSOKGFJ-JYZXNKRMSA-M
XLogP-6.03
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 5-6.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze sodium 3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoate with MolForge

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Related Compounds

3-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)propanoic acid
CID 74085670
(2R,3R,4S,5R,6S)-2-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-6-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethyl]oxane-3,4,5-triol
CID 100932011
(2R,3R,5R,6S)-2-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]ethyl]oxane-3,4,5-triol
CID 177463327
2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonic acid
CID 44514119
(6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89221036
(3R,4R,6R)-2-ethyl-6-methoxyoxane-3,4,5-triol
CID 58503038
2-ethyl-6-methoxyoxane-3,4,5-triol
CID 21334747
(2R,3R,4S,5R,6R)-2-(hydroxy(113C)methyl)-6-methoxy(2,3-13C2)oxane-3,4,5-triol
CID 101247773
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 160867169
(2S,3S,4R,5R,6S,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 90760723
(3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 132769952
(2R,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89334759

Frequently Asked Questions

What is the IUPAC name of sodium 3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoate?
The IUPAC name of sodium 3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoate (CID 23678500) is sodium 3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoate.
What is the SMILES notation for sodium 3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoate?
The canonical SMILES for sodium 3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoate is CO[C@H]1O[C@H](CCC(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O.[Na+].
What is the InChIKey of sodium 3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoate?
The InChIKey is CEDJXDXXSOKGFJ-JYZXNKRMSA-M. The full InChI is InChI=1S/C9H16O7.Na/c1-15-9-8(14)7(13)6(12)4(16-9)2-3-5(10)11;/h4,6-9,12-14H,2-3H2,1H3,(H,10,11);/q;+1/p-1/t4-,6-,7+,8+,9+;/m1./s1.
What are the key properties of sodium 3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoate?
sodium 3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoate has a molecular weight of 258.20 g/mol, XLogP of -6.03, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoate is sourced from PubChem (CID 23678500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).