[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropanoyloxy)oxan-2-yl]methyl (E)-2-methylbut-2-enoate

C15H24O8 — CID 162971345

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropanoyloxy)oxan-2-yl]methyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC[C@H]1O[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H24O8/c1-5-8(4)14(20)21-6-9-10(16)11(17)12(18)15(22-9)23-13(19)7(2)3/h5,7,9-12,15-18H,6H2,1-4H3/b8-5+/t9-,10-,11+,12-,15+/m1/s1
InChIKeyQENJDTJCMGUSOF-QIJGCHGOSA-N
MW332.35 g/mol
LogP-0.50
Rot. Bonds5

About [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropanoyloxy)oxan-2-yl]methyl (E)-2-methylbut-2-enoate

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropanoyloxy)oxan-2-yl]methyl (E)-2-methylbut-2-enoate (PubChem CID 162971345) has the molecular formula C15H24O8 and a molecular weight of 332.35 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropanoyloxy)oxan-2-yl]methyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropanoyloxy)oxan-2-yl]methyl (E)-2-methylbut-2-enoate
PubChem CID162971345
Molecular FormulaC15H24O8
Molecular Weight332.35 g/mol
Exact Mass332.15
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropanoyloxy)oxan-2-yl]methyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC[C@H]1O[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H24O8/c1-5-8(4)14(20)21-6-9-10(16)11(17)12(18)15(22-9)23-13(19)7(2)3/h5,7,9-12,15-18H,6H2,1-4H3/b8-5+/t9-,10-,11+,12-,15+/m1/s1
InChIKeyQENJDTJCMGUSOF-QIJGCHGOSA-N
XLogP-0.50
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 5-0.50
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

[3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(2-methylbut-2-enoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylbut-2-enoate
CID 75110834
[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methylpropanoyloxy)oxan-3-yl] 2-methylbut-2-enoate
CID 162991355
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methylpropanoyloxy)oxan-3-yl] 2-methylbut-2-enoate
CID 162991356
[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylpropanoate
CID 58429895
[(3R,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 121290489
[(2S,3R,4R,5S,6S)-5-[(2R,3S,4S,5S,6S)-4-acetyloxy-3-hydroxy-6-(hydroxymethyl)-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-6-(hydroxymethyl)-5-[(E)-2-methylbut-2-enoyl]oxy-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-6-[[(E)-2-methylbut-2-enoyl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl (E)-2-methylbut-2-enoate
CID 71473521
[6-[3,4-dihydroxy-5-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-3-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylbut-2-enoate
CID 156602822
[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 70987499
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 54180904
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate
CID 45104145
[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl] hydrogen phosphate
CID 171055781
[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl 2-methylpropanoate
CID 44538748

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropanoyloxy)oxan-2-yl]methyl (E)-2-methylbut-2-enoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropanoyloxy)oxan-2-yl]methyl (E)-2-methylbut-2-enoate (CID 162971345) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropanoyloxy)oxan-2-yl]methyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropanoyloxy)oxan-2-yl]methyl (E)-2-methylbut-2-enoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropanoyloxy)oxan-2-yl]methyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC[C@H]1O[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropanoyloxy)oxan-2-yl]methyl (E)-2-methylbut-2-enoate?
The InChIKey is QENJDTJCMGUSOF-QIJGCHGOSA-N. The full InChI is InChI=1S/C15H24O8/c1-5-8(4)14(20)21-6-9-10(16)11(17)12(18)15(22-9)23-13(19)7(2)3/h5,7,9-12,15-18H,6H2,1-4H3/b8-5+/t9-,10-,11+,12-,15+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropanoyloxy)oxan-2-yl]methyl (E)-2-methylbut-2-enoate?
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropanoyloxy)oxan-2-yl]methyl (E)-2-methylbut-2-enoate has a molecular weight of 332.35 g/mol, XLogP of -0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropanoyloxy)oxan-2-yl]methyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 162971345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).