[(2S,3R)-4-cyclopentyl-2,3-dihydroxy-4-methylsulfonyloxybutyl] methanesulfonate

C11H22O8S2 — CID 140990672

IUPAC[(2S,3R)-4-cyclopentyl-2,3-dihydroxy-4-methylsulfonyloxybutyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@H](O)[C@@H](O)C(OS(C)(=O)=O)C1CCCC1
InChIInChI=1S/C11H22O8S2/c1-20(14,15)18-7-9(12)10(13)11(19-21(2,16)17)8-5-3-4-6-8/h8-13H,3-7H2,1-2H3/t9-,10+,11?/m0/s1
InChIKeyHDTBKNSLEIRDJY-MTULOOOASA-N
MW346.42 g/mol
LogP-0.78
Rot. Bonds8

About [(2S,3R)-4-cyclopentyl-2,3-dihydroxy-4-methylsulfonyloxybutyl] methanesulfonate

[(2S,3R)-4-cyclopentyl-2,3-dihydroxy-4-methylsulfonyloxybutyl] methanesulfonate (PubChem CID 140990672) has the molecular formula C11H22O8S2 and a molecular weight of 346.42 g/mol. Its IUPAC name is [(2S,3R)-4-cyclopentyl-2,3-dihydroxy-4-methylsulfonyloxybutyl] methanesulfonate.

Molecular Properties

Compound Name[(2S,3R)-4-cyclopentyl-2,3-dihydroxy-4-methylsulfonyloxybutyl] methanesulfonate
PubChem CID140990672
Molecular FormulaC11H22O8S2
Molecular Weight346.42 g/mol
Exact Mass346.08
IUPAC Name[(2S,3R)-4-cyclopentyl-2,3-dihydroxy-4-methylsulfonyloxybutyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@H](O)[C@@H](O)C(OS(C)(=O)=O)C1CCCC1
InChIInChI=1S/C11H22O8S2/c1-20(14,15)18-7-9(12)10(13)11(19-21(2,16)17)8-5-3-4-6-8/h8-13H,3-7H2,1-2H3/t9-,10+,11?/m0/s1
InChIKeyHDTBKNSLEIRDJY-MTULOOOASA-N
XLogP-0.78
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-methylsulfonyloxyhexyl] methanesulfonate
CID 97038452
[(2R,3S,4R,5R)-2,3,5-trihydroxy-4,6-bis(methylsulfonyloxy)hexyl] methanesulfonate
CID 98534051
[(1R,3R)-1,3-dicyclohexyl-3-methylsulfonyloxypropyl] methanesulfonate
CID 10786947
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] methanesulfonate
CID 118024182
2,2-dicyclopropylethyl methanesulfonate
CID 23224634
2-cyclopropylpropyl methanesulfonate
CID 175959221
[(2S,3R)-2,3-dihydroxypent-4-enyl] methanesulfonate
CID 14283013
(2-amino-3-hydroxy-3-methylsulfonyloxypropyl) methanesulfonate
CID 21337472
[(2S)-2-amino-3-hydroxy-3-methylsulfonyloxypropyl] methanesulfonate
CID 59891040
1-cyclopentyl-2-methylsulfonylethanol
CID 115601024
(3-fluoro-2-hydroxypropyl) methanesulfonate
CID 130127423
[(2S)-2-(methylsulfonyloxymethyl)cyclohexyl]methyl methanesulfonate
CID 58665661

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-cyclopentyl-2,3-dihydroxy-4-methylsulfonyloxybutyl] methanesulfonate?
The IUPAC name of [(2S,3R)-4-cyclopentyl-2,3-dihydroxy-4-methylsulfonyloxybutyl] methanesulfonate (CID 140990672) is [(2S,3R)-4-cyclopentyl-2,3-dihydroxy-4-methylsulfonyloxybutyl] methanesulfonate.
What is the SMILES notation for [(2S,3R)-4-cyclopentyl-2,3-dihydroxy-4-methylsulfonyloxybutyl] methanesulfonate?
The canonical SMILES for [(2S,3R)-4-cyclopentyl-2,3-dihydroxy-4-methylsulfonyloxybutyl] methanesulfonate is CS(=O)(=O)OC[C@H](O)[C@@H](O)C(OS(C)(=O)=O)C1CCCC1.
What is the InChIKey of [(2S,3R)-4-cyclopentyl-2,3-dihydroxy-4-methylsulfonyloxybutyl] methanesulfonate?
The InChIKey is HDTBKNSLEIRDJY-MTULOOOASA-N. The full InChI is InChI=1S/C11H22O8S2/c1-20(14,15)18-7-9(12)10(13)11(19-21(2,16)17)8-5-3-4-6-8/h8-13H,3-7H2,1-2H3/t9-,10+,11?/m0/s1.
What are the key properties of [(2S,3R)-4-cyclopentyl-2,3-dihydroxy-4-methylsulfonyloxybutyl] methanesulfonate?
[(2S,3R)-4-cyclopentyl-2,3-dihydroxy-4-methylsulfonyloxybutyl] methanesulfonate has a molecular weight of 346.42 g/mol, XLogP of -0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4-cyclopentyl-2,3-dihydroxy-4-methylsulfonyloxybutyl] methanesulfonate is sourced from PubChem (CID 140990672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).