[2,4,6-trihydroxy-3-(3-methylbutanoyloxy)-5-(3-methylbut-2-enoyloxy)cyclohexyl] 3-methylbutanoate

C21H34O9 — CID 162985905

IUPAC[2,4,6-trihydroxy-3-(3-methylbutanoyloxy)-5-(3-methylbut-2-enoyloxy)cyclohexyl] 3-methylbutanoate
SMILESCC(C)=CC(=O)OC1C(O)C(OC(=O)CC(C)C)C(O)C(OC(=O)CC(C)C)C1O
InChIInChI=1S/C21H34O9/c1-10(2)7-13(22)28-19-16(25)20(29-14(23)8-11(3)4)18(27)21(17(19)26)30-15(24)9-12(5)6/h7,11-12,16-21,25-27H,8-9H2,1-6H3
InChIKeyHNNKYBNBYRASRR-UHFFFAOYSA-N
MW430.49 g/mol
LogP0.88
Rot. Bonds8

About [2,4,6-trihydroxy-3-(3-methylbutanoyloxy)-5-(3-methylbut-2-enoyloxy)cyclohexyl] 3-methylbutanoate

[2,4,6-trihydroxy-3-(3-methylbutanoyloxy)-5-(3-methylbut-2-enoyloxy)cyclohexyl] 3-methylbutanoate (PubChem CID 162985905) has the molecular formula C21H34O9 and a molecular weight of 430.49 g/mol. Its IUPAC name is [2,4,6-trihydroxy-3-(3-methylbutanoyloxy)-5-(3-methylbut-2-enoyloxy)cyclohexyl] 3-methylbutanoate.

Molecular Properties

Compound Name[2,4,6-trihydroxy-3-(3-methylbutanoyloxy)-5-(3-methylbut-2-enoyloxy)cyclohexyl] 3-methylbutanoate
PubChem CID162985905
Molecular FormulaC21H34O9
Molecular Weight430.49 g/mol
Exact Mass430.22
IUPAC Name[2,4,6-trihydroxy-3-(3-methylbutanoyloxy)-5-(3-methylbut-2-enoyloxy)cyclohexyl] 3-methylbutanoate
SMILESCC(C)=CC(=O)OC1C(O)C(OC(=O)CC(C)C)C(O)C(OC(=O)CC(C)C)C1O
InChIInChI=1S/C21H34O9/c1-10(2)7-13(22)28-19-16(25)20(29-14(23)8-11(3)4)18(27)21(17(19)26)30-15(24)9-12(5)6/h7,11-12,16-21,25-27H,8-9H2,1-6H3
InChIKeyHNNKYBNBYRASRR-UHFFFAOYSA-N
XLogP0.88
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2,4,6-trihydroxy-3-(3-methylbutanoyloxy)-5-(3-methylbut-2-enoyloxy)cyclohexyl] 3-methylbutanoate 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

[(1S,2R,3R,4R,5S,6R)-2,4,6-trihydroxy-3-(3-methylbut-2-enoyloxy)-5-(2-methylpropoxy)cyclohexyl] 2-methylbutanoate
CID 102056148
[(1S,3R,4S,6R)-2-acetyloxy-3,4,5,6-tetrakis(3-methylbutanoyloxy)cyclohexyl] 3-methylbutanoate
CID 11834749
[2,3-diacetyloxy-4,5-dihydroxy-6-(3-methylbutanoyloxy)cyclohexyl] 2-methylbut-2-enoate
CID 163048790
CID 171374936
CID 171374936
[1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 3-methylbutanoate
CID 85194769
[(1R,2S,6S,7S,8R,9R)-8-hydroxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] 3-methylbut-2-enoate
CID 154793140
2-adamantyl 3-methylbut-2-enoate
CID 558117
[2-(3-methylbut-2-enoyloxy)cyclopentyl] 3-methylbut-2-enoate
CID 24960116
[(1S,2R,3R,4S,5R,6S)-2,3,6-trihydroxy-4,5-bis(2-methylbut-2-enoyloxy)cyclohexyl] (E)-3-methylpent-2-enoate
CID 162818864
[4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methylbutanoyloxy)oxan-3-yl] 2-methylbut-2-enoate
CID 163052462
[(9S,10S)-8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbutanoate
CID 10342527
[(1R,2R)-2-(3-methylbut-2-enoxy)cyclohexyl] 3-methylbut-2-enoate
CID 175046158

Frequently Asked Questions

What is the IUPAC name of [2,4,6-trihydroxy-3-(3-methylbutanoyloxy)-5-(3-methylbut-2-enoyloxy)cyclohexyl] 3-methylbutanoate?
The IUPAC name of [2,4,6-trihydroxy-3-(3-methylbutanoyloxy)-5-(3-methylbut-2-enoyloxy)cyclohexyl] 3-methylbutanoate (CID 162985905) is [2,4,6-trihydroxy-3-(3-methylbutanoyloxy)-5-(3-methylbut-2-enoyloxy)cyclohexyl] 3-methylbutanoate.
What is the SMILES notation for [2,4,6-trihydroxy-3-(3-methylbutanoyloxy)-5-(3-methylbut-2-enoyloxy)cyclohexyl] 3-methylbutanoate?
The canonical SMILES for [2,4,6-trihydroxy-3-(3-methylbutanoyloxy)-5-(3-methylbut-2-enoyloxy)cyclohexyl] 3-methylbutanoate is CC(C)=CC(=O)OC1C(O)C(OC(=O)CC(C)C)C(O)C(OC(=O)CC(C)C)C1O.
What is the InChIKey of [2,4,6-trihydroxy-3-(3-methylbutanoyloxy)-5-(3-methylbut-2-enoyloxy)cyclohexyl] 3-methylbutanoate?
The InChIKey is HNNKYBNBYRASRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O9/c1-10(2)7-13(22)28-19-16(25)20(29-14(23)8-11(3)4)18(27)21(17(19)26)30-15(24)9-12(5)6/h7,11-12,16-21,25-27H,8-9H2,1-6H3.
What are the key properties of [2,4,6-trihydroxy-3-(3-methylbutanoyloxy)-5-(3-methylbut-2-enoyloxy)cyclohexyl] 3-methylbutanoate?
[2,4,6-trihydroxy-3-(3-methylbutanoyloxy)-5-(3-methylbut-2-enoyloxy)cyclohexyl] 3-methylbutanoate has a molecular weight of 430.49 g/mol, XLogP of 0.88, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,6-trihydroxy-3-(3-methylbutanoyloxy)-5-(3-methylbut-2-enoyloxy)cyclohexyl] 3-methylbutanoate is sourced from PubChem (CID 162985905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).