5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pentane-1-sulfonic acid

C11H22O8S — CID 158612220

IUPAC5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pentane-1-sulfonic acid
SMILESCO[C@H]1O[C@H](CCCCCS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H22O8S/c1-18-11-10(14)9(13)8(12)7(19-11)5-3-2-4-6-20(15,16)17/h7-14H,2-6H2,1H3,(H,15,16,17)/t7-,8-,9+,10-,11+/m1/s1
InChIKeySCMNOZUMNMSZOV-NZFPMDFQSA-N
MW314.36 g/mol
LogP-1.11
Rot. Bonds7

About 5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pentane-1-sulfonic acid

5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pentane-1-sulfonic acid (PubChem CID 158612220) has the molecular formula C11H22O8S and a molecular weight of 314.36 g/mol. Its IUPAC name is 5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pentane-1-sulfonic acid.

Molecular Properties

Compound Name5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pentane-1-sulfonic acid
PubChem CID158612220
Molecular FormulaC11H22O8S
Molecular Weight314.36 g/mol
Exact Mass314.10
IUPAC Name5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pentane-1-sulfonic acid
SMILESCO[C@H]1O[C@H](CCCCCS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H22O8S/c1-18-11-10(14)9(13)8(12)7(19-11)5-3-2-4-6-20(15,16)17/h7-14H,2-6H2,1H3,(H,15,16,17)/t7-,8-,9+,10-,11+/m1/s1
InChIKeySCMNOZUMNMSZOV-NZFPMDFQSA-N
XLogP-1.11
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pentane-1-sulfonic acid?
The IUPAC name of 5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pentane-1-sulfonic acid (CID 158612220) is 5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pentane-1-sulfonic acid.
What is the SMILES notation for 5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pentane-1-sulfonic acid?
The canonical SMILES for 5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pentane-1-sulfonic acid is CO[C@H]1O[C@H](CCCCCS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pentane-1-sulfonic acid?
The InChIKey is SCMNOZUMNMSZOV-NZFPMDFQSA-N. The full InChI is InChI=1S/C11H22O8S/c1-18-11-10(14)9(13)8(12)7(19-11)5-3-2-4-6-20(15,16)17/h7-14H,2-6H2,1H3,(H,15,16,17)/t7-,8-,9+,10-,11+/m1/s1.
What are the key properties of 5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pentane-1-sulfonic acid?
5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pentane-1-sulfonic acid has a molecular weight of 314.36 g/mol, XLogP of -1.11, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pentane-1-sulfonic acid is sourced from PubChem (CID 158612220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).