[(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

C22H32O9 — CID 122397860

IUPAC[(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
SMILESC/C=C(/C)C(=O)O[C@@H]1[C@@H](OC(=O)/C(C)=C\C)[C@@H](O)[C@H](O)C(O)[C@@H]1OC(=O)/C=C(\C)CC
InChIInChI=1S/C22H32O9/c1-7-11(4)10-14(23)29-18-16(25)15(24)17(26)19(30-21(27)12(5)8-2)20(18)31-22(28)13(6)9-3/h8-10,15-20,24-26H,7H2,1-6H3/b11-10+,12-8-,13-9-/t15-,16?,17+,18+,19+,20+/m1/s1
InChIKeyOJXMLHXSWLUBST-SJLZSNEKSA-N
MW440.49 g/mol
LogP1.11
Rot. Bonds7

About [(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

[(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 (PubChem CID 122397860) has the molecular formula C22H32O9 and a molecular weight of 440.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID122397860
Molecular FormulaC22H32O9
Molecular Weight440.49 g/mol
Exact Mass440.20
IUPAC Name[(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
SMILESC/C=C(/C)C(=O)O[C@@H]1[C@@H](OC(=O)/C(C)=C\C)[C@@H](O)[C@H](O)C(O)[C@@H]1OC(=O)/C=C(\C)CC
InChIInChI=1S/C22H32O9/c1-7-11(4)10-14(23)29-18-16(25)15(24)17(26)19(30-21(27)12(5)8-2)20(18)31-22(28)13(6)9-3/h8-10,15-20,24-26H,7H2,1-6H3/b11-10+,12-8-,13-9-/t15-,16?,17+,18+,19+,20+/m1/s1
InChIKeyOJXMLHXSWLUBST-SJLZSNEKSA-N
XLogP1.11
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 51.11
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 [(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 with MolForge

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Related Compounds

[(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-acetyloxy-2,3-dihydroxy-5,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbut-2-enoate
CID 162982236
[3-acetyloxy-4,5-dihydroxy-2,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbutanoate
CID 162921378
[2,3-diacetyloxy-4,5-dihydroxy-6-(3-methylbutanoyloxy)cyclohexyl] 2-methylbut-2-enoate
CID 163048790
[2,3,5-trihydroxy-6-[5-hydroxy-6-methyl-3-(2-methylbut-2-enoyloxy)hepta-1,6-dien-2-yl]-3-methyl-4-(2-methylbut-2-enoyloxy)cyclohexyl] 3-methylpent-2-enoate
CID 162819279
methyl (Z)-3-methylpent-2-enoate
CID 12524083
2-methylpropyl 3-methylpent-2-enoate
CID 72951804
trimethylsilyl (E)-3-methylpent-2-enoate
CID 10012676
2-methylbutyl (E)-3-methylpent-2-enoate
CID 11321355
(Z)-4-methylhex-3-en-2-one
CID 12930146
[(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
[8a-hydroxy-3,4a,5-trimethyl-9-(2-methylbut-2-enoyloxy)-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylpent-2-enoate
CID 163032956

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C=C(/C)C(=O)O[C@@H]1[C@@H](OC(=O)/C(C)=C\C)[C@@H](O)[C@H](O)C(O)[C@@H]1OC(=O)/C=C(\C)CC.
What is the InChIKey of [(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?
The InChIKey is OJXMLHXSWLUBST-SJLZSNEKSA-N. The full InChI is InChI=1S/C22H32O9/c1-7-11(4)10-14(23)29-18-16(25)15(24)17(26)19(30-21(27)12(5)8-2)20(18)31-22(28)13(6)9-3/h8-10,15-20,24-26H,7H2,1-6H3/b11-10+,12-8-,13-9-/t15-,16?,17+,18+,19+,20+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 440.49 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 122397860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).