[3-acetyloxy-4,5-dihydroxy-2,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbutanoate

C23H34O10 — CID 162921378

IUPAC[3-acetyloxy-4,5-dihydroxy-2,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbutanoate
SMILESCC=C(C)C(=O)OC1C(O)C(O)C(OC(C)=O)C(OC(=O)C(C)=CC)C1OC(=O)C(C)CC
InChIInChI=1S/C23H34O10/c1-8-11(4)21(27)31-18-16(26)15(25)17(30-14(7)24)19(32-22(28)12(5)9-2)20(18)33-23(29)13(6)10-3/h8-9,13,15-20,25-26H,10H2,1-7H3
InChIKeyHWXUULZEZCQPLE-UHFFFAOYSA-N
MW470.52 g/mol
LogP1.37
Rot. Bonds8

About [3-acetyloxy-4,5-dihydroxy-2,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbutanoate

[3-acetyloxy-4,5-dihydroxy-2,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbutanoate (PubChem CID 162921378) has the molecular formula C23H34O10 and a molecular weight of 470.52 g/mol. Its IUPAC name is [3-acetyloxy-4,5-dihydroxy-2,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbutanoate.

Molecular Properties

Compound Name[3-acetyloxy-4,5-dihydroxy-2,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbutanoate
PubChem CID162921378
Molecular FormulaC23H34O10
Molecular Weight470.52 g/mol
Exact Mass470.22
IUPAC Name[3-acetyloxy-4,5-dihydroxy-2,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbutanoate
SMILESCC=C(C)C(=O)OC1C(O)C(O)C(OC(C)=O)C(OC(=O)C(C)=CC)C1OC(=O)C(C)CC
InChIInChI=1S/C23H34O10/c1-8-11(4)21(27)31-18-16(26)15(25)17(30-14(7)24)19(32-22(28)12(5)9-2)20(18)33-23(29)13(6)10-3/h8-9,13,15-20,25-26H,10H2,1-7H3
InChIKeyHWXUULZEZCQPLE-UHFFFAOYSA-N
XLogP1.37
TPSA145.66 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 ≤ 51.37
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'}

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Related Compounds

[4-acetyloxy-2,3-dihydroxy-5,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbut-2-enoate
CID 162982236
[2,3-diacetyloxy-4,5-dihydroxy-6-(3-methylbutanoyloxy)cyclohexyl] 2-methylbut-2-enoate
CID 163048790
[(1S,2R,3R,4S,5S,6S)-2,3,4-trihydroxy-5,6-bis[[(Z)-2-methylbut-2-enoyl]oxy]cyclohexyl] (E)-3-methylpent-2-enoate
CID 122397860
[(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
[(1S,2R,3R,4R,5S,6R)-2,4,6-trihydroxy-3-(3-methylbut-2-enoyloxy)-5-(2-methylpropoxy)cyclohexyl] 2-methylbutanoate
CID 102056148
[8-methyl-3-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 2-methylbutanoate
CID 162817082
[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,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
[(1S,3R,4R,6S)-2-hydroxy-3,4,5,6-tetrakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate
CID 93045526
[(2R)-2-methylbutyl] (Z)-2-methylbut-2-enoate
CID 92973620
[(2R,3S,4S,5S,9R)-3-hydroxy-2,6,6,9-tetramethyl-5-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] 2-methylbutanoate
CID 101006268

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-4,5-dihydroxy-2,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbutanoate?
The IUPAC name of [3-acetyloxy-4,5-dihydroxy-2,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbutanoate (CID 162921378) is [3-acetyloxy-4,5-dihydroxy-2,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbutanoate.
What is the SMILES notation for [3-acetyloxy-4,5-dihydroxy-2,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbutanoate?
The canonical SMILES for [3-acetyloxy-4,5-dihydroxy-2,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbutanoate is CC=C(C)C(=O)OC1C(O)C(O)C(OC(C)=O)C(OC(=O)C(C)=CC)C1OC(=O)C(C)CC.
What is the InChIKey of [3-acetyloxy-4,5-dihydroxy-2,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbutanoate?
The InChIKey is HWXUULZEZCQPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O10/c1-8-11(4)21(27)31-18-16(26)15(25)17(30-14(7)24)19(32-22(28)12(5)9-2)20(18)33-23(29)13(6)10-3/h8-9,13,15-20,25-26H,10H2,1-7H3.
What are the key properties of [3-acetyloxy-4,5-dihydroxy-2,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbutanoate?
[3-acetyloxy-4,5-dihydroxy-2,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbutanoate has a molecular weight of 470.52 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-4,5-dihydroxy-2,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbutanoate is sourced from PubChem (CID 162921378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).