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

C23H32O10 — CID 162982236

IUPAC[4-acetyloxy-2,3-dihydroxy-5,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbut-2-enoate
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/C23H32O10/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/h8-10,15-20,25-26H,1-7H3
InChIKeyXEPLPNDOHGTVRI-UHFFFAOYSA-N
MW468.50 g/mol
LogP1.29
Rot. Bonds7

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

[4-acetyloxy-2,3-dihydroxy-5,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbut-2-enoate (PubChem CID 162982236) has the molecular formula C23H32O10 and a molecular weight of 468.50 g/mol. Its IUPAC name is [4-acetyloxy-2,3-dihydroxy-5,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[4-acetyloxy-2,3-dihydroxy-5,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbut-2-enoate
PubChem CID162982236
Molecular FormulaC23H32O10
Molecular Weight468.50 g/mol
Exact Mass468.20
IUPAC Name[4-acetyloxy-2,3-dihydroxy-5,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbut-2-enoate
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/C23H32O10/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/h8-10,15-20,25-26H,1-7H3
InChIKeyXEPLPNDOHGTVRI-UHFFFAOYSA-N
XLogP1.29
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 51.29
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

[2,3-diacetyloxy-4,5-dihydroxy-6-(3-methylbutanoyloxy)cyclohexyl] 2-methylbut-2-enoate
CID 163048790
[3-acetyloxy-4,5-dihydroxy-2,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbutanoate
CID 162921378
[(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
(2,3,4,5,6-pentahydroxycyclohexyl) acetate
CID 19814832
[(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
[(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,3S,5R,6R,7R)-6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
CID 162996037
[(2S,3S,4S,5R)-4-acetyloxy-5,6-dihydroxy-2-methyloxan-3-yl] acetate
CID 141213702
[(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxycyclohexyl] acetate
CID 71161221
cyclopentyl (Z)-2-methylbut-2-enoate
CID 70402433
oxiran-2-yl (E)-2-methylbut-2-enoate
CID 151801288
2-bicyclo[1.1.1]pentanyl acetate
CID 23270357

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-2,3-dihydroxy-5,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbut-2-enoate?
The IUPAC name of [4-acetyloxy-2,3-dihydroxy-5,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbut-2-enoate (CID 162982236) is [4-acetyloxy-2,3-dihydroxy-5,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbut-2-enoate.
What is the SMILES notation for [4-acetyloxy-2,3-dihydroxy-5,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbut-2-enoate?
The canonical SMILES for [4-acetyloxy-2,3-dihydroxy-5,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbut-2-enoate 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 [4-acetyloxy-2,3-dihydroxy-5,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbut-2-enoate?
The InChIKey is XEPLPNDOHGTVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O10/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/h8-10,15-20,25-26H,1-7H3.
What are the key properties of [4-acetyloxy-2,3-dihydroxy-5,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbut-2-enoate?
[4-acetyloxy-2,3-dihydroxy-5,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbut-2-enoate has a molecular weight of 468.50 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-2,3-dihydroxy-5,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbut-2-enoate is sourced from PubChem (CID 162982236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).