[(2S,3R)-4-[(1R,2S,3S,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-1,3-dihydroxybutan-2-yl] hydrogen sulfate

C11H22O10S — CID 58747765

IUPAC[(2S,3R)-4-[(1R,2S,3S,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-1,3-dihydroxybutan-2-yl] hydrogen sulfate
SMILESO=S(=O)(O)O[C@@H](CO)[C@H](O)C[C@H]1C[C@@H](O)[C@@H](O)[C@@H]1[C@@H](O)CO
InChIInChI=1S/C11H22O10S/c12-3-8(16)10-5(2-7(15)11(10)17)1-6(14)9(4-13)21-22(18,19)20/h5-17H,1-4H2,(H,18,19,20)/t5-,6+,7+,8-,9-,10-,11+/m0/s1
InChIKeyZKCNSOWKCLXXPB-NOHJKICRSA-N
MW346.35 g/mol
LogP-3.37
Rot. Bonds8

About [(2S,3R)-4-[(1R,2S,3S,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-1,3-dihydroxybutan-2-yl] hydrogen sulfate

[(2S,3R)-4-[(1R,2S,3S,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-1,3-dihydroxybutan-2-yl] hydrogen sulfate (PubChem CID 58747765) has the molecular formula C11H22O10S and a molecular weight of 346.35 g/mol. Its IUPAC name is [(2S,3R)-4-[(1R,2S,3S,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-1,3-dihydroxybutan-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,3R)-4-[(1R,2S,3S,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-1,3-dihydroxybutan-2-yl] hydrogen sulfate
PubChem CID58747765
Molecular FormulaC11H22O10S
Molecular Weight346.35 g/mol
Exact Mass346.09
IUPAC Name[(2S,3R)-4-[(1R,2S,3S,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-1,3-dihydroxybutan-2-yl] hydrogen sulfate
SMILESO=S(=O)(O)O[C@@H](CO)[C@H](O)C[C@H]1C[C@@H](O)[C@@H](O)[C@@H]1[C@@H](O)CO
InChIInChI=1S/C11H22O10S/c12-3-8(16)10-5(2-7(15)11(10)17)1-6(14)9(4-13)21-22(18,19)20/h5-17H,1-4H2,(H,18,19,20)/t5-,6+,7+,8-,9-,10-,11+/m0/s1
InChIKeyZKCNSOWKCLXXPB-NOHJKICRSA-N
XLogP-3.37
TPSA184.98 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.35
LogP ≤ 5-3.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R,5R)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)cyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate
CID 58747851
[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-[(2R,3S,4R,5S)-2,4,5,6-tetrahydroxy-3-sulfooxyhexyl]cyclopentyl]azanium
CID 101432900
[(2S,3R)-1,3-dihydroxy-4-[(2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-4-(pentanoylamino)pyrrolidin-1-yl]butan-2-yl] hydrogen sulfate
CID 25018453
[(2S,3R)-1-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypentan-3-yl] hydrogen sulfate
CID 59911479
[(2R,3S,4R,5R)-1-[(2S,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)selenolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] hydrogen sulfate
CID 11711877
(2R,3R,4R,5S)-6-[(1S,2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)cyclopentyl]hexane-1,2,3,4,5-pentol
CID 58747771
[(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl] hydrogen sulfate
CID 22826301
[(2R,3R)-4-[(3S,4S)-3,4-dihydroxythiolan-1-ium-1-yl]-1,3-dihydroxybutan-2-yl] sulfate
CID 11738247
[(2R,3R)-1,4-dichloro-3-hydroxybutan-2-yl] hydrogen sulfate
CID 142645299
(1S,2R,3R)-1-[(2R)-butan-2-yl]-2,3-dimethylcyclopentane;[(2S,3R,4R,5R)-1-[(1S,2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate;bis([(1R,2R)-1-[(4R,5S)-2,2-dioxo-5-phosphanyloxy-1,3,2-dioxathian-4-yl]-1,3-bis(phosphanyloxy)propan-2-yl]oxyphosphane);(1R,2R,3R,4R)-1-ethyl-2,3,4-trimethylcyclohexane;[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-[(1R,2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)cyclohexyl]hexan-3-yl] sulfate
CID 159836419
[(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate
CID 87142592
[(2S,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate
CID 87521956

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-[(1R,2S,3S,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-1,3-dihydroxybutan-2-yl] hydrogen sulfate?
The IUPAC name of [(2S,3R)-4-[(1R,2S,3S,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-1,3-dihydroxybutan-2-yl] hydrogen sulfate (CID 58747765) is [(2S,3R)-4-[(1R,2S,3S,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-1,3-dihydroxybutan-2-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,3R)-4-[(1R,2S,3S,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-1,3-dihydroxybutan-2-yl] hydrogen sulfate?
The canonical SMILES for [(2S,3R)-4-[(1R,2S,3S,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-1,3-dihydroxybutan-2-yl] hydrogen sulfate is O=S(=O)(O)O[C@@H](CO)[C@H](O)C[C@H]1C[C@@H](O)[C@@H](O)[C@@H]1[C@@H](O)CO.
What is the InChIKey of [(2S,3R)-4-[(1R,2S,3S,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-1,3-dihydroxybutan-2-yl] hydrogen sulfate?
The InChIKey is ZKCNSOWKCLXXPB-NOHJKICRSA-N. The full InChI is InChI=1S/C11H22O10S/c12-3-8(16)10-5(2-7(15)11(10)17)1-6(14)9(4-13)21-22(18,19)20/h5-17H,1-4H2,(H,18,19,20)/t5-,6+,7+,8-,9-,10-,11+/m0/s1.
What are the key properties of [(2S,3R)-4-[(1R,2S,3S,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-1,3-dihydroxybutan-2-yl] hydrogen sulfate?
[(2S,3R)-4-[(1R,2S,3S,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-1,3-dihydroxybutan-2-yl] hydrogen sulfate has a molecular weight of 346.35 g/mol, XLogP of -3.37, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4-[(1R,2S,3S,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-1,3-dihydroxybutan-2-yl] hydrogen sulfate is sourced from PubChem (CID 58747765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).