2-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate

C13H20O10 — CID 10019883

IUPAC2-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)O[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C13H20O10/c1-6(2)11(17)20-3-4-21-13(19)23-10-8(15)7(5-14)22-12(18)9(10)16/h7-10,12,14-16,18H,1,3-5H2,2H3/t7-,8-,9-,10+,12+/m1/s1
InChIKeyQMOFSRVKTGCBGC-OMHSBUABSA-N
MW336.29 g/mol
LogP-1.94
Rot. Bonds6

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

2-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate (PubChem CID 10019883) has the molecular formula C13H20O10 and a molecular weight of 336.29 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate
PubChem CID10019883
Molecular FormulaC13H20O10
Molecular Weight336.29 g/mol
Exact Mass336.11
IUPAC Name2-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)O[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C13H20O10/c1-6(2)11(17)20-3-4-21-13(19)23-10-8(15)7(5-14)22-12(18)9(10)16/h7-10,12,14-16,18H,1,3-5H2,2H3/t7-,8-,9-,10+,12+/m1/s1
InChIKeyQMOFSRVKTGCBGC-OMHSBUABSA-N
XLogP-1.94
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 5-1.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyethyl 2-methylprop-2-enoate
CID 122539339
2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 2-methylprop-2-enoate
CID 101458090
[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-methylprop-2-enoate
CID 123175000
sulfuric acid;2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl 2-methylprop-2-enoate
CID 67249716
[(2R,3R,4S,5S,6R)-3-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 56627042
2-methoxyethyl [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] carbonate
CID 70023537
[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl]oxy-5-(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate
CID 67425950
[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 56621960
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyprop-2-enoic acid
CID 157320581
2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid
CID 22880301
(2R,3S,4R,5R,6R)-6-(hydroxymethyl)-4-methoxyoxane-2,3,5-triol
CID 97050066

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate (CID 10019883) is 2-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)O[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O.
What is the InChIKey of 2-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate?
The InChIKey is QMOFSRVKTGCBGC-OMHSBUABSA-N. The full InChI is InChI=1S/C13H20O10/c1-6(2)11(17)20-3-4-21-13(19)23-10-8(15)7(5-14)22-12(18)9(10)16/h7-10,12,14-16,18H,1,3-5H2,2H3/t7-,8-,9-,10+,12+/m1/s1.
What are the key properties of 2-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate?
2-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate has a molecular weight of 336.29 g/mol, XLogP of -1.94, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 10019883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).