sodium (2S,3R,4S,5S)-3-decoxy-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-olate

C16H31NaO6 — CID 70171889

IUPACsodium (2S,3R,4S,5S)-3-decoxy-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-olate
SMILESCCCCCCCCCCO[C@@H]1[C@@H](O)[C@H]([C@H](O)CO)O[C@@H]1[O-].[Na+]
InChIInChI=1S/C16H31O6.Na/c1-2-3-4-5-6-7-8-9-10-21-15-13(19)14(12(18)11-17)22-16(15)20;/h12-19H,2-11H2,1H3;/q-1;+1/t12-,13+,14+,15-,16+;/m1./s1
InChIKeyWBDKQQRMRIGJPX-QINYOJHVSA-N
MW342.41 g/mol
LogP-2.68
Rot. Bonds12

About sodium (2S,3R,4S,5S)-3-decoxy-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-olate

sodium (2S,3R,4S,5S)-3-decoxy-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-olate (PubChem CID 70171889) has the molecular formula C16H31NaO6 and a molecular weight of 342.41 g/mol. Its IUPAC name is sodium (2S,3R,4S,5S)-3-decoxy-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-olate.

Molecular Properties

Compound Namesodium (2S,3R,4S,5S)-3-decoxy-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-olate
PubChem CID70171889
Molecular FormulaC16H31NaO6
Molecular Weight342.41 g/mol
Exact Mass342.20
IUPAC Namesodium (2S,3R,4S,5S)-3-decoxy-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-olate
SMILESCCCCCCCCCCO[C@@H]1[C@@H](O)[C@H]([C@H](O)CO)O[C@@H]1[O-].[Na+]
InChIInChI=1S/C16H31O6.Na/c1-2-3-4-5-6-7-8-9-10-21-15-13(19)14(12(18)11-17)22-16(15)20;/h12-19H,2-11H2,1H3;/q-1;+1/t12-,13+,14+,15-,16+;/m1./s1
InChIKeyWBDKQQRMRIGJPX-QINYOJHVSA-N
XLogP-2.68
TPSA102.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 5-2.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4S,5S)-3-decoxy-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,4-diol
CID 70171890
sodium;(2R,3R,4R,5S)-2-[(1S)-1,2-dihydroxyethyl]-5-tetradecoxyoxolane-3,4-diol;hydride
CID 173338676
sodium (2S,3R,4S,5R,6R)-3-decoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate
CID 70170934
(2R,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-octoxyoxolane-3,4-diol
CID 66988484
(2R,3R,4R,5S)-2-[(1S)-1,2-dihydroxyethyl]-5-octoxyoxolane-3,4-diol
CID 66988485
(2R,3R,4S,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-dodecoxyoxolane-3,4-diol
CID 11382473
(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-tetradecoxyoxan-2-olate
CID 22209772
(2S,3R,4R,5R)-2-[(1S)-1,2-dihydroxyethyl]-5-[(2S)-2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-2-hydroxyethoxy]oxolane-3,4-diol
CID 10004100
(1R)-1-[(2S,3R,4S,5S)-3-hydroxy-5-octoxy-4-phenylmethoxyoxolan-2-yl]ethane-1,2-diol
CID 15946241
(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-[(1R)-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-2-hydroxyethoxy]oxolane-3,4-diol
CID 102407270
(2R,3R,4R,5R)-2-[(1S)-2-fluoro-1-hydroxyethyl]-5-octoxyoxolane-3,4-diol
CID 11687942
(3R,4R,5R)-2-(1,2-dihydroxyethyl)-5-[1-[(3S,4R,5R)-3,4-dimethoxy-5-octoxyoxolan-2-yl]-2-methoxyethoxy]oxolane-3,4-diol
CID 509038

Frequently Asked Questions

What is the IUPAC name of sodium (2S,3R,4S,5S)-3-decoxy-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-olate?
The IUPAC name of sodium (2S,3R,4S,5S)-3-decoxy-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-olate (CID 70171889) is sodium (2S,3R,4S,5S)-3-decoxy-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-olate.
What is the SMILES notation for sodium (2S,3R,4S,5S)-3-decoxy-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-olate?
The canonical SMILES for sodium (2S,3R,4S,5S)-3-decoxy-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-olate is CCCCCCCCCCO[C@@H]1[C@@H](O)[C@H]([C@H](O)CO)O[C@@H]1[O-].[Na+].
What is the InChIKey of sodium (2S,3R,4S,5S)-3-decoxy-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-olate?
The InChIKey is WBDKQQRMRIGJPX-QINYOJHVSA-N. The full InChI is InChI=1S/C16H31O6.Na/c1-2-3-4-5-6-7-8-9-10-21-15-13(19)14(12(18)11-17)22-16(15)20;/h12-19H,2-11H2,1H3;/q-1;+1/t12-,13+,14+,15-,16+;/m1./s1.
What are the key properties of sodium (2S,3R,4S,5S)-3-decoxy-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-olate?
sodium (2S,3R,4S,5S)-3-decoxy-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-olate has a molecular weight of 342.41 g/mol, XLogP of -2.68, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3R,4S,5S)-3-decoxy-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-olate is sourced from PubChem (CID 70171889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).