[6-(4-ethyl-4-methyl-2-oxooxolan-3-yl)oxy-5-hydroxy-2-(hydroxymethyl)-4-(2-methylbut-2-enoyloxy)oxan-3-yl] 2-methylbut-2-enoate

C23H34O10 — CID 163047498

IUPAC[6-(4-ethyl-4-methyl-2-oxooxolan-3-yl)oxy-5-hydroxy-2-(hydroxymethyl)-4-(2-methylbut-2-enoyloxy)oxan-3-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C(CO)OC(OC2C(=O)OCC2(C)CC)C(O)C1OC(=O)C(C)=CC
InChIInChI=1S/C23H34O10/c1-7-12(4)19(26)31-16-14(10-24)30-22(15(25)17(16)32-20(27)13(5)8-2)33-18-21(28)29-11-23(18,6)9-3/h7-8,14-18,22,24-25H,9-11H2,1-6H3
InChIKeyHYVRDAVINPRPHX-UHFFFAOYSA-N
MW470.52 g/mol
LogP1.18
Rot. Bonds8

About [6-(4-ethyl-4-methyl-2-oxooxolan-3-yl)oxy-5-hydroxy-2-(hydroxymethyl)-4-(2-methylbut-2-enoyloxy)oxan-3-yl] 2-methylbut-2-enoate

[6-(4-ethyl-4-methyl-2-oxooxolan-3-yl)oxy-5-hydroxy-2-(hydroxymethyl)-4-(2-methylbut-2-enoyloxy)oxan-3-yl] 2-methylbut-2-enoate (PubChem CID 163047498) has the molecular formula C23H34O10 and a molecular weight of 470.52 g/mol. Its IUPAC name is [6-(4-ethyl-4-methyl-2-oxooxolan-3-yl)oxy-5-hydroxy-2-(hydroxymethyl)-4-(2-methylbut-2-enoyloxy)oxan-3-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[6-(4-ethyl-4-methyl-2-oxooxolan-3-yl)oxy-5-hydroxy-2-(hydroxymethyl)-4-(2-methylbut-2-enoyloxy)oxan-3-yl] 2-methylbut-2-enoate
PubChem CID163047498
Molecular FormulaC23H34O10
Molecular Weight470.52 g/mol
Exact Mass470.22
IUPAC Name[6-(4-ethyl-4-methyl-2-oxooxolan-3-yl)oxy-5-hydroxy-2-(hydroxymethyl)-4-(2-methylbut-2-enoyloxy)oxan-3-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C(CO)OC(OC2C(=O)OCC2(C)CC)C(O)C1OC(=O)C(C)=CC
InChIInChI=1S/C23H34O10/c1-7-12(4)19(26)31-16-14(10-24)30-22(15(25)17(16)32-20(27)13(5)8-2)33-18-21(28)29-11-23(18,6)9-3/h7-8,14-18,22,24-25H,9-11H2,1-6H3
InChIKeyHYVRDAVINPRPHX-UHFFFAOYSA-N
XLogP1.18
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [6-(4-ethyl-4-methyl-2-oxooxolan-3-yl)oxy-5-hydroxy-2-(hydroxymethyl)-4-(2-methylbut-2-enoyloxy)oxan-3-yl] 2-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
[(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
[(2R,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3S,4S,5R,6S)-5,6-diacetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 66723715
[4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methylbutanoyloxy)oxan-3-yl] 2-methylbut-2-enoate
CID 163052462
[(2R,3R,4R,5R,6S)-6-[(3S)-7-hydroperoxy-3,7-dimethyloct-1-en-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (Z)-2-methylbut-2-enoate
CID 162846638
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methylpropanoyloxy)oxan-3-yl] 2-methylbut-2-enoate
CID 162991356
[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methylpropanoyloxy)oxan-3-yl] 2-methylbut-2-enoate
CID 162991355
[(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
[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
[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 91855926
(3S,5S)-2-ethyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
CID 59567395
[2-[3-(3,4-dihydroxyphenyl)prop-1-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-methylbut-2-enoate
CID 163084155

Frequently Asked Questions

What is the IUPAC name of [6-(4-ethyl-4-methyl-2-oxooxolan-3-yl)oxy-5-hydroxy-2-(hydroxymethyl)-4-(2-methylbut-2-enoyloxy)oxan-3-yl] 2-methylbut-2-enoate?
The IUPAC name of [6-(4-ethyl-4-methyl-2-oxooxolan-3-yl)oxy-5-hydroxy-2-(hydroxymethyl)-4-(2-methylbut-2-enoyloxy)oxan-3-yl] 2-methylbut-2-enoate (CID 163047498) is [6-(4-ethyl-4-methyl-2-oxooxolan-3-yl)oxy-5-hydroxy-2-(hydroxymethyl)-4-(2-methylbut-2-enoyloxy)oxan-3-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [6-(4-ethyl-4-methyl-2-oxooxolan-3-yl)oxy-5-hydroxy-2-(hydroxymethyl)-4-(2-methylbut-2-enoyloxy)oxan-3-yl] 2-methylbut-2-enoate?
The canonical SMILES for [6-(4-ethyl-4-methyl-2-oxooxolan-3-yl)oxy-5-hydroxy-2-(hydroxymethyl)-4-(2-methylbut-2-enoyloxy)oxan-3-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1C(CO)OC(OC2C(=O)OCC2(C)CC)C(O)C1OC(=O)C(C)=CC.
What is the InChIKey of [6-(4-ethyl-4-methyl-2-oxooxolan-3-yl)oxy-5-hydroxy-2-(hydroxymethyl)-4-(2-methylbut-2-enoyloxy)oxan-3-yl] 2-methylbut-2-enoate?
The InChIKey is HYVRDAVINPRPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O10/c1-7-12(4)19(26)31-16-14(10-24)30-22(15(25)17(16)32-20(27)13(5)8-2)33-18-21(28)29-11-23(18,6)9-3/h7-8,14-18,22,24-25H,9-11H2,1-6H3.
What are the key properties of [6-(4-ethyl-4-methyl-2-oxooxolan-3-yl)oxy-5-hydroxy-2-(hydroxymethyl)-4-(2-methylbut-2-enoyloxy)oxan-3-yl] 2-methylbut-2-enoate?
[6-(4-ethyl-4-methyl-2-oxooxolan-3-yl)oxy-5-hydroxy-2-(hydroxymethyl)-4-(2-methylbut-2-enoyloxy)oxan-3-yl] 2-methylbut-2-enoate has a molecular weight of 470.52 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-ethyl-4-methyl-2-oxooxolan-3-yl)oxy-5-hydroxy-2-(hydroxymethyl)-4-(2-methylbut-2-enoyloxy)oxan-3-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 163047498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).