[(1S,2S,3R,4R,5S,6S)-2,3,4,6-tetrahydroxy-5-methoxycyclohexyl] methanesulfonate

C8H16O8S — CID 101098069

IUPAC[(1S,2S,3R,4R,5S,6S)-2,3,4,6-tetrahydroxy-5-methoxycyclohexyl] methanesulfonate
SMILESCO[C@@H]1[C@H](O)[C@@H](OS(C)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H16O8S/c1-15-7-4(10)3(9)5(11)8(6(7)12)16-17(2,13)14/h3-12H,1-2H3/t3-,4-,5+,6+,7+,8+/m1/s1
InChIKeyOLMVXZMBGRWACY-LVTNRUAJSA-N
MW272.28 g/mol
LogP-3.20
Rot. Bonds3

About [(1S,2S,3R,4R,5S,6S)-2,3,4,6-tetrahydroxy-5-methoxycyclohexyl] methanesulfonate

[(1S,2S,3R,4R,5S,6S)-2,3,4,6-tetrahydroxy-5-methoxycyclohexyl] methanesulfonate (PubChem CID 101098069) has the molecular formula C8H16O8S and a molecular weight of 272.28 g/mol. Its IUPAC name is [(1S,2S,3R,4R,5S,6S)-2,3,4,6-tetrahydroxy-5-methoxycyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[(1S,2S,3R,4R,5S,6S)-2,3,4,6-tetrahydroxy-5-methoxycyclohexyl] methanesulfonate
PubChem CID101098069
Molecular FormulaC8H16O8S
Molecular Weight272.28 g/mol
Exact Mass272.06
IUPAC Name[(1S,2S,3R,4R,5S,6S)-2,3,4,6-tetrahydroxy-5-methoxycyclohexyl] methanesulfonate
SMILESCO[C@@H]1[C@H](O)[C@@H](OS(C)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H16O8S/c1-15-7-4(10)3(9)5(11)8(6(7)12)16-17(2,13)14/h3-12H,1-2H3/t3-,4-,5+,6+,7+,8+/m1/s1
InChIKeyOLMVXZMBGRWACY-LVTNRUAJSA-N
XLogP-3.20
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 5-3.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4R,5S,6S)-2,3,4,6-tetrahydroxy-5-methoxycyclohexyl] methanesulfonate with MolForge

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Related Compounds

[(1S,2S,3R,4R,5R,6S)-2,3-dihydroxy-4,5,6-tris(methylsulfonyloxy)cyclohexyl] methanesulfonate
CID 98506478
[(1S,2R,3S,4S,5S,6R)-2,3-dihydroxy-4,5,6-tris(methylsulfonyloxy)cyclohexyl] methanesulfonate
CID 98506481
(1S,2S,4S,5S)-6-methoxycyclohexane-1,2,3,4,5-pentol
CID 7020271
(1R,3R,4R,6S)-4,5,6-trimethoxycyclohexane-1,2,3-triol
CID 68728955
[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methoxy-5-methylsulfonyloxyoxan-2-yl]methyl methanesulfonate
CID 124915579
[(3R,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate
CID 174538730
(3-methoxycyclobutyl) methanesulfonate
CID 106822816
(1S,2S,3S,4S,5R,6R)-5-ethoxy-6-methoxycyclohexane-1,2,3,4-tetrol
CID 44573139
(1S,2S,3R,4S,5R,6S)-5-methoxy-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
CID 130831191
(3S,4R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfooxyoxane-2-carboxylic acid
CID 88564904
(1R,2R,3R,4S,5R)-4-amino-5-methoxycyclopentane-1,2,3-triol
CID 11636858
disodium;(2R,3S,4S,5R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfonatooxyoxane-2-carboxylate
CID 102278158

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,5S,6S)-2,3,4,6-tetrahydroxy-5-methoxycyclohexyl] methanesulfonate?
The IUPAC name of [(1S,2S,3R,4R,5S,6S)-2,3,4,6-tetrahydroxy-5-methoxycyclohexyl] methanesulfonate (CID 101098069) is [(1S,2S,3R,4R,5S,6S)-2,3,4,6-tetrahydroxy-5-methoxycyclohexyl] methanesulfonate.
What is the SMILES notation for [(1S,2S,3R,4R,5S,6S)-2,3,4,6-tetrahydroxy-5-methoxycyclohexyl] methanesulfonate?
The canonical SMILES for [(1S,2S,3R,4R,5S,6S)-2,3,4,6-tetrahydroxy-5-methoxycyclohexyl] methanesulfonate is CO[C@@H]1[C@H](O)[C@@H](OS(C)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(1S,2S,3R,4R,5S,6S)-2,3,4,6-tetrahydroxy-5-methoxycyclohexyl] methanesulfonate?
The InChIKey is OLMVXZMBGRWACY-LVTNRUAJSA-N. The full InChI is InChI=1S/C8H16O8S/c1-15-7-4(10)3(9)5(11)8(6(7)12)16-17(2,13)14/h3-12H,1-2H3/t3-,4-,5+,6+,7+,8+/m1/s1.
What are the key properties of [(1S,2S,3R,4R,5S,6S)-2,3,4,6-tetrahydroxy-5-methoxycyclohexyl] methanesulfonate?
[(1S,2S,3R,4R,5S,6S)-2,3,4,6-tetrahydroxy-5-methoxycyclohexyl] methanesulfonate has a molecular weight of 272.28 g/mol, XLogP of -3.20, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R,5S,6S)-2,3,4,6-tetrahydroxy-5-methoxycyclohexyl] methanesulfonate is sourced from PubChem (CID 101098069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).