[(2S,3R,4R,5R)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)cyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate

C12H23O11S- — CID 58747851

IUPAC[(2S,3R,4R,5R)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)cyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate
SMILESO=S(=O)([O-])O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)CC1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C12H24O11S/c13-3-6-5(1-7(15)10(6)18)2-8(16)12(23-24(20,21)22)11(19)9(17)4-14/h5-19H,1-4H2,(H,20,21,22)/p-1/t5?,6-,7+,8-,9+,10+,11+,12+/m0/s1
InChIKeyBKMWXMRHIJWUSQ-XCNKSWEUSA-M
MW375.37 g/mol
LogP-4.35
Rot. Bonds9

About [(2S,3R,4R,5R)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)cyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate

[(2S,3R,4R,5R)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)cyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate (PubChem CID 58747851) has the molecular formula C12H23O11S- and a molecular weight of 375.37 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)cyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)cyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate
PubChem CID58747851
Molecular FormulaC12H23O11S-
Molecular Weight375.37 g/mol
Exact Mass375.10
IUPAC Name[(2S,3R,4R,5R)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)cyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate
SMILESO=S(=O)([O-])O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)CC1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C12H24O11S/c13-3-6-5(1-7(15)10(6)18)2-8(16)12(23-24(20,21)22)11(19)9(17)4-14/h5-19H,1-4H2,(H,20,21,22)/p-1/t5?,6-,7+,8-,9+,10+,11+,12+/m0/s1
InChIKeyBKMWXMRHIJWUSQ-XCNKSWEUSA-M
XLogP-4.35
TPSA208.04 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500375.37
LogP ≤ 5-4.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5R)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)cyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate with MolForge

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Related Compounds

(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,3R,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate
CID 16730119
[(2S,3S,4S,5S,6R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate
CID 24853514
[(2R,3R,4R,5S,6S)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-sulfaniumylcyclopentyl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate
CID 177469576
[(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,3S,4R,5R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6-trihydroxy-2-methoxyhexan-3-yl] sulfate
CID 140586889
(2R,3R,4R,5R,6S)-1-[(2R,4R)-3,4-dihydroxy-2-(hydroxymethyl)cyclopentyl]octane-2,3,4,5,6-pentol
CID 70666082
[(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
(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
[(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6,7-tetrahydroxy-2-methoxyheptan-3-yl] sulfate
CID 140586888
[(2S,3R)-4-[(1R,2S,3S,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-1,3-dihydroxybutan-2-yl] hydrogen sulfate
CID 58747765
[(2R,3S,4R,5R)-1-[(2S,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)selenolan-1-ium-1-yl]-1,2,4,5-tetrahydroxy-6-oxoniohexan-3-yl] sulfate
CID 102186827

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)cyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate?
The IUPAC name of [(2S,3R,4R,5R)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)cyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate (CID 58747851) is [(2S,3R,4R,5R)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)cyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate.
What is the SMILES notation for [(2S,3R,4R,5R)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)cyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate?
The canonical SMILES for [(2S,3R,4R,5R)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)cyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate is O=S(=O)([O-])O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)CC1C[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of [(2S,3R,4R,5R)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)cyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate?
The InChIKey is BKMWXMRHIJWUSQ-XCNKSWEUSA-M. The full InChI is InChI=1S/C12H24O11S/c13-3-6-5(1-7(15)10(6)18)2-8(16)12(23-24(20,21)22)11(19)9(17)4-14/h5-19H,1-4H2,(H,20,21,22)/p-1/t5?,6-,7+,8-,9+,10+,11+,12+/m0/s1.
What are the key properties of [(2S,3R,4R,5R)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)cyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate?
[(2S,3R,4R,5R)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)cyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate has a molecular weight of 375.37 g/mol, XLogP of -4.35, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)cyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate is sourced from PubChem (CID 58747851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).