sulfuric acid;2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl 2-methylprop-2-enoate

C12H22O11S — CID 67249716

IUPACsulfuric acid;2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.O=S(=O)(O)O
InChIInChI=1S/C12H20O7.H2O4S/c1-6(2)12(17)18-4-3-7-9(14)11(16)10(15)8(5-13)19-7;1-5(2,3)4/h7-11,13-16H,1,3-5H2,2H3;(H2,1,2,3,4)/t7?,8-,9+,10-,11-;/m1./s1
InChIKeyOAMSVLBFRAVCDV-OENLYDHKSA-N
MW374.36 g/mol
LogP-2.31
Rot. Bonds5

About sulfuric acid;2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl 2-methylprop-2-enoate

sulfuric acid;2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl 2-methylprop-2-enoate (PubChem CID 67249716) has the molecular formula C12H22O11S and a molecular weight of 374.36 g/mol. Its IUPAC name is sulfuric acid;2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namesulfuric acid;2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl 2-methylprop-2-enoate
PubChem CID67249716
Molecular FormulaC12H22O11S
Molecular Weight374.36 g/mol
Exact Mass374.09
IUPAC Namesulfuric acid;2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.O=S(=O)(O)O
InChIInChI=1S/C12H20O7.H2O4S/c1-6(2)12(17)18-4-3-7-9(14)11(16)10(15)8(5-13)19-7;1-5(2,3)4/h7-11,13-16H,1,3-5H2,2H3;(H2,1,2,3,4)/t7?,8-,9+,10-,11-;/m1./s1
InChIKeyOAMSVLBFRAVCDV-OENLYDHKSA-N
XLogP-2.31
TPSA191.05 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.36
LogP ≤ 5-2.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 2-methylprop-2-enoate
CID 101458090
2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyethyl 2-methylprop-2-enoate
CID 122539339
2-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate
CID 10019883
[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-methylprop-2-enoate
CID 123175000
2-(3-propoxyoxiran-2-yl)ethyl 2-methylprop-2-enoate
CID 141075571
3-(3-ethyloxiran-2-yl)propyl 2-methylprop-2-enoate
CID 19101506
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
(2S,3R,4R,5R,6R)-2-(2-aminoethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66883765
(2R,3S,4R,5S,6R)-2-(2-aminoethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10822200
2-aminoethyl 2-methylprop-2-enoate;methanesulfonic acid
CID 135283326
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
CID 139744922

Frequently Asked Questions

What is the IUPAC name of sulfuric acid;2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl 2-methylprop-2-enoate?
The IUPAC name of sulfuric acid;2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl 2-methylprop-2-enoate (CID 67249716) is sulfuric acid;2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for sulfuric acid;2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for sulfuric acid;2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.O=S(=O)(O)O.
What is the InChIKey of sulfuric acid;2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl 2-methylprop-2-enoate?
The InChIKey is OAMSVLBFRAVCDV-OENLYDHKSA-N. The full InChI is InChI=1S/C12H20O7.H2O4S/c1-6(2)12(17)18-4-3-7-9(14)11(16)10(15)8(5-13)19-7;1-5(2,3)4/h7-11,13-16H,1,3-5H2,2H3;(H2,1,2,3,4)/t7?,8-,9+,10-,11-;/m1./s1.
What are the key properties of sulfuric acid;2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl 2-methylprop-2-enoate?
sulfuric acid;2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl 2-methylprop-2-enoate has a molecular weight of 374.36 g/mol, XLogP of -2.31, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sulfuric acid;2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 67249716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).