(2S,3R,4S,5R)-2-(2-methylprop-2-enylsulfonyl)oxane-3,4,5-triol

C9H16O6S — CID 166449651

IUPAC(2S,3R,4S,5R)-2-(2-methylprop-2-enylsulfonyl)oxane-3,4,5-triol
SMILESC=C(C)CS(=O)(=O)[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O6S/c1-5(2)4-16(13,14)9-8(12)7(11)6(10)3-15-9/h6-12H,1,3-4H2,2H3/t6-,7+,8-,9+/m1/s1
InChIKeyWUBVBJSLVNAMPR-XAVMHZPKSA-N
MW252.29 g/mol
LogP-1.58
Rot. Bonds3

About (2S,3R,4S,5R)-2-(2-methylprop-2-enylsulfonyl)oxane-3,4,5-triol

(2S,3R,4S,5R)-2-(2-methylprop-2-enylsulfonyl)oxane-3,4,5-triol (PubChem CID 166449651) has the molecular formula C9H16O6S and a molecular weight of 252.29 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(2-methylprop-2-enylsulfonyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-(2-methylprop-2-enylsulfonyl)oxane-3,4,5-triol
PubChem CID166449651
Molecular FormulaC9H16O6S
Molecular Weight252.29 g/mol
Exact Mass252.07
IUPAC Name(2S,3R,4S,5R)-2-(2-methylprop-2-enylsulfonyl)oxane-3,4,5-triol
SMILESC=C(C)CS(=O)(=O)[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O6S/c1-5(2)4-16(13,14)9-8(12)7(11)6(10)3-15-9/h6-12H,1,3-4H2,2H3/t6-,7+,8-,9+/m1/s1
InChIKeyWUBVBJSLVNAMPR-XAVMHZPKSA-N
XLogP-1.58
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-(2-methylprop-2-enylsulfonyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-(2-methylprop-2-enylsulfonyl)oxane-3,4,5-triol (CID 166449651) is (2S,3R,4S,5R)-2-(2-methylprop-2-enylsulfonyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-(2-methylprop-2-enylsulfonyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-(2-methylprop-2-enylsulfonyl)oxane-3,4,5-triol is C=C(C)CS(=O)(=O)[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-(2-methylprop-2-enylsulfonyl)oxane-3,4,5-triol?
The InChIKey is WUBVBJSLVNAMPR-XAVMHZPKSA-N. The full InChI is InChI=1S/C9H16O6S/c1-5(2)4-16(13,14)9-8(12)7(11)6(10)3-15-9/h6-12H,1,3-4H2,2H3/t6-,7+,8-,9+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-(2-methylprop-2-enylsulfonyl)oxane-3,4,5-triol?
(2S,3R,4S,5R)-2-(2-methylprop-2-enylsulfonyl)oxane-3,4,5-triol has a molecular weight of 252.29 g/mol, XLogP of -1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-(2-methylprop-2-enylsulfonyl)oxane-3,4,5-triol is sourced from PubChem (CID 166449651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).