[2,3-diacetyloxy-4,5-dihydroxy-6-(3-methylbutanoyloxy)cyclohexyl] 2-methylbut-2-enoate

C20H30O10 — CID 163048790

IUPAC[2,3-diacetyloxy-4,5-dihydroxy-6-(3-methylbutanoyloxy)cyclohexyl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C(OC(=O)CC(C)C)C(O)C(O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H30O10/c1-7-10(4)20(26)30-19-17(29-13(23)8-9(2)3)15(25)14(24)16(27-11(5)21)18(19)28-12(6)22/h7,9,14-19,24-25H,8H2,1-6H3
InChIKeyXSJNECBNDGFAMJ-UHFFFAOYSA-N
MW430.45 g/mol
LogP0.42
Rot. Bonds7

About [2,3-diacetyloxy-4,5-dihydroxy-6-(3-methylbutanoyloxy)cyclohexyl] 2-methylbut-2-enoate

[2,3-diacetyloxy-4,5-dihydroxy-6-(3-methylbutanoyloxy)cyclohexyl] 2-methylbut-2-enoate (PubChem CID 163048790) has the molecular formula C20H30O10 and a molecular weight of 430.45 g/mol. Its IUPAC name is [2,3-diacetyloxy-4,5-dihydroxy-6-(3-methylbutanoyloxy)cyclohexyl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[2,3-diacetyloxy-4,5-dihydroxy-6-(3-methylbutanoyloxy)cyclohexyl] 2-methylbut-2-enoate
PubChem CID163048790
Molecular FormulaC20H30O10
Molecular Weight430.45 g/mol
Exact Mass430.18
IUPAC Name[2,3-diacetyloxy-4,5-dihydroxy-6-(3-methylbutanoyloxy)cyclohexyl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C(OC(=O)CC(C)C)C(O)C(O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H30O10/c1-7-10(4)20(26)30-19-17(29-13(23)8-9(2)3)15(25)14(24)16(27-11(5)21)18(19)28-12(6)22/h7,9,14-19,24-25H,8H2,1-6H3
InChIKeyXSJNECBNDGFAMJ-UHFFFAOYSA-N
XLogP0.42
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 50.42
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
[(1S,3R,4S,6R)-2-acetyloxy-3,4,5,6-tetrakis(3-methylbutanoyloxy)cyclohexyl] 3-methylbutanoate
CID 11834749
[3-acetyloxy-4,5-dihydroxy-2,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbutanoate
CID 162921378
[4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methylbutanoyloxy)oxan-3-yl] 2-methylbut-2-enoate
CID 163052462
[2,4,6-trihydroxy-3-(3-methylbutanoyloxy)-5-(3-methylbut-2-enoyloxy)cyclohexyl] 3-methylbutanoate
CID 162985905
[(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
(2,3,4,5,6-pentahydroxycyclohexyl) acetate
CID 19814832
[(2S,3R,5R,6R)-2,3,4,5,6-pentaacetyloxycyclohexyl] propanoate
CID 124851501
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [2,3-diacetyloxy-4,5-dihydroxy-6-(3-methylbutanoyloxy)cyclohexyl] 2-methylbut-2-enoate?
The IUPAC name of [2,3-diacetyloxy-4,5-dihydroxy-6-(3-methylbutanoyloxy)cyclohexyl] 2-methylbut-2-enoate (CID 163048790) is [2,3-diacetyloxy-4,5-dihydroxy-6-(3-methylbutanoyloxy)cyclohexyl] 2-methylbut-2-enoate.
What is the SMILES notation for [2,3-diacetyloxy-4,5-dihydroxy-6-(3-methylbutanoyloxy)cyclohexyl] 2-methylbut-2-enoate?
The canonical SMILES for [2,3-diacetyloxy-4,5-dihydroxy-6-(3-methylbutanoyloxy)cyclohexyl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1C(OC(=O)CC(C)C)C(O)C(O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [2,3-diacetyloxy-4,5-dihydroxy-6-(3-methylbutanoyloxy)cyclohexyl] 2-methylbut-2-enoate?
The InChIKey is XSJNECBNDGFAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O10/c1-7-10(4)20(26)30-19-17(29-13(23)8-9(2)3)15(25)14(24)16(27-11(5)21)18(19)28-12(6)22/h7,9,14-19,24-25H,8H2,1-6H3.
What are the key properties of [2,3-diacetyloxy-4,5-dihydroxy-6-(3-methylbutanoyloxy)cyclohexyl] 2-methylbut-2-enoate?
[2,3-diacetyloxy-4,5-dihydroxy-6-(3-methylbutanoyloxy)cyclohexyl] 2-methylbut-2-enoate has a molecular weight of 430.45 g/mol, XLogP of 0.42, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-diacetyloxy-4,5-dihydroxy-6-(3-methylbutanoyloxy)cyclohexyl] 2-methylbut-2-enoate is sourced from PubChem (CID 163048790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).