[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

C22H34O13 — CID 75110834

IUPAC[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
SMILESCC=C(C)C(=O)OCC1OC(OC2OC(COC(=O)C(C)=CC)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C22H34O13/c1-5-9(3)19(29)31-7-11-13(23)15(25)17(27)21(33-11)35-22-18(28)16(26)14(24)12(34-22)8-32-20(30)10(4)6-2/h5-6,11-18,21-28H,7-8H2,1-4H3
InChIKeyHMKCLGLWHYOKSS-UHFFFAOYSA-N
MW506.50 g/mol
LogP-2.36
Rot. Bonds8

About [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

[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 (PubChem CID 75110834) has the molecular formula C22H34O13 and a molecular weight of 506.50 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID75110834
Molecular FormulaC22H34O13
Molecular Weight506.50 g/mol
Exact Mass506.20
IUPAC Name[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
SMILESCC=C(C)C(=O)OCC1OC(OC2OC(COC(=O)C(C)=CC)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C22H34O13/c1-5-9(3)19(29)31-7-11-13(23)15(25)17(27)21(33-11)35-22-18(28)16(26)14(24)12(34-22)8-32-20(30)10(4)6-2/h5-6,11-18,21-28H,7-8H2,1-4H3
InChIKeyHMKCLGLWHYOKSS-UHFFFAOYSA-N
XLogP-2.36
TPSA201.67 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500506.50
LogP ≤ 5-2.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropanoyloxy)oxan-2-yl]methyl (E)-2-methylbut-2-enoate
CID 162971345
[(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,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 121422592
[(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate
CID 58422930
[(3S,6S)-5-[(2S,5S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methyl acetate
CID 154009903
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-aminoprop-2-enoate
CID 134458528
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 54180904
[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 70987499
[(3R,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 121290489
(3S,6R)-2-(aminooxymethyl)-6-[(2R,4S)-5-(aminooxymethyl)-3,4-dihydroxyoxolan-2-yl]oxyoxane-3,4,5-triol
CID 163807819
[(3R,4S,6S)-6-[(2S,4S,5R)-6-[(2-ethyl-3-hydroxypentanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate
CID 59281076

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC=C(C)C(=O)OCC1OC(OC2OC(COC(=O)C(C)=CC)C(O)C(O)C2O)C(O)C(O)C1O.
What is the InChIKey of [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?
The InChIKey is HMKCLGLWHYOKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O13/c1-5-9(3)19(29)31-7-11-13(23)15(25)17(27)21(33-11)35-22-18(28)16(26)14(24)12(34-22)8-32-20(30)10(4)6-2/h5-6,11-18,21-28H,7-8H2,1-4H3.
What are the key properties of [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?
[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 has a molecular weight of 506.50 g/mol, XLogP of -2.36, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 75110834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).