methyl 3,4,5-trihydroxy-6-(2-methylprop-2-enoyloxy)oxane-2-carboxylate

C11H16O8 — CID 89086651

IUPACmethyl 3,4,5-trihydroxy-6-(2-methylprop-2-enoyloxy)oxane-2-carboxylate
SMILESC=C(C)C(=O)OC1OC(C(=O)OC)C(O)C(O)C1O
InChIInChI=1S/C11H16O8/c1-4(2)9(15)19-11-7(14)5(12)6(13)8(18-11)10(16)17-3/h5-8,11-14H,1H2,2-3H3
InChIKeyXVIFAYZBYWNPET-UHFFFAOYSA-N
MW276.24 g/mol
LogP-1.91
Rot. Bonds3

About methyl 3,4,5-trihydroxy-6-(2-methylprop-2-enoyloxy)oxane-2-carboxylate

methyl 3,4,5-trihydroxy-6-(2-methylprop-2-enoyloxy)oxane-2-carboxylate (PubChem CID 89086651) has the molecular formula C11H16O8 and a molecular weight of 276.24 g/mol. Its IUPAC name is methyl 3,4,5-trihydroxy-6-(2-methylprop-2-enoyloxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5-trihydroxy-6-(2-methylprop-2-enoyloxy)oxane-2-carboxylate
PubChem CID89086651
Molecular FormulaC11H16O8
Molecular Weight276.24 g/mol
Exact Mass276.08
IUPAC Namemethyl 3,4,5-trihydroxy-6-(2-methylprop-2-enoyloxy)oxane-2-carboxylate
SMILESC=C(C)C(=O)OC1OC(C(=O)OC)C(O)C(O)C1O
InChIInChI=1S/C11H16O8/c1-4(2)9(15)19-11-7(14)5(12)6(13)8(18-11)10(16)17-3/h5-8,11-14H,1H2,2-3H3
InChIKeyXVIFAYZBYWNPET-UHFFFAOYSA-N
XLogP-1.91
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 5-1.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate
CID 130763840
methyl (2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 124708413
methyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate
CID 71624021
methyl (2S,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate
CID 102262455
methyl (2S,6S)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate
CID 59974138
methyl 3,4-dihydroxy-5,6-dimethoxyoxane-2-carboxylate
CID 554147
methyl 3,4,5-triacetyloxy-6-(2-isocyanoprop-2-enoyloxy)oxane-2-carboxylate
CID 123719605
methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate
CID 131700717
methyl (2S,3S,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylate
CID 91847358
(2S,3R,4R,5R)-3-[(2S,3R,4R,5R,6S)-6-carboxy-3,4-dihydroxy-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 101101355
(3S,4S,6S)-6-acetyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane
CID 159269076
(3-propan-2-yloxiran-2-yl) 2-methylprop-2-enoate
CID 141449628

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-trihydroxy-6-(2-methylprop-2-enoyloxy)oxane-2-carboxylate?
The IUPAC name of methyl 3,4,5-trihydroxy-6-(2-methylprop-2-enoyloxy)oxane-2-carboxylate (CID 89086651) is methyl 3,4,5-trihydroxy-6-(2-methylprop-2-enoyloxy)oxane-2-carboxylate.
What is the SMILES notation for methyl 3,4,5-trihydroxy-6-(2-methylprop-2-enoyloxy)oxane-2-carboxylate?
The canonical SMILES for methyl 3,4,5-trihydroxy-6-(2-methylprop-2-enoyloxy)oxane-2-carboxylate is C=C(C)C(=O)OC1OC(C(=O)OC)C(O)C(O)C1O.
What is the InChIKey of methyl 3,4,5-trihydroxy-6-(2-methylprop-2-enoyloxy)oxane-2-carboxylate?
The InChIKey is XVIFAYZBYWNPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O8/c1-4(2)9(15)19-11-7(14)5(12)6(13)8(18-11)10(16)17-3/h5-8,11-14H,1H2,2-3H3.
What are the key properties of methyl 3,4,5-trihydroxy-6-(2-methylprop-2-enoyloxy)oxane-2-carboxylate?
methyl 3,4,5-trihydroxy-6-(2-methylprop-2-enoyloxy)oxane-2-carboxylate has a molecular weight of 276.24 g/mol, XLogP of -1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-trihydroxy-6-(2-methylprop-2-enoyloxy)oxane-2-carboxylate is sourced from PubChem (CID 89086651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).