(3E)-3-[(2E,4E,6R)-1-hydroxy-6-[(1S,2R,4S,6S,7R,8R)-2-(hydroxymethyl)-1,7-dimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione

C22H27NO8 — CID 54738532

IUPAC(3E)-3-[(2E,4E,6R)-1-hydroxy-6-[(1S,2R,4S,6S,7R,8R)-2-(hydroxymethyl)-1,7-dimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione
SMILESCC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C(=O)[C@H]3O[C@]32CO)[C@@H]1C
InChIInChI=1S/C22H27NO8/c1-10(5-6-13(25)15-14(26)8-23-20(15)28)7-11(2)17-12(3)18-16(27)19-22(9-24,31-19)21(4,29-17)30-18/h5-7,11-12,17-19,24-25H,8-9H2,1-4H3,(H,23,28)/b6-5+,10-7+,15-13+/t11-,12-,17-,18+,19-,21+,22-/m1/s1
InChIKeyLYJKREGDQDJIDC-STYBGQBCSA-N
MW433.46 g/mol
LogP0.48
Rot. Bonds5

About (3E)-3-[(2E,4E,6R)-1-hydroxy-6-[(1S,2R,4S,6S,7R,8R)-2-(hydroxymethyl)-1,7-dimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione

(3E)-3-[(2E,4E,6R)-1-hydroxy-6-[(1S,2R,4S,6S,7R,8R)-2-(hydroxymethyl)-1,7-dimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione (PubChem CID 54738532) has the molecular formula C22H27NO8 and a molecular weight of 433.46 g/mol. Its IUPAC name is (3E)-3-[(2E,4E,6R)-1-hydroxy-6-[(1S,2R,4S,6S,7R,8R)-2-(hydroxymethyl)-1,7-dimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name(3E)-3-[(2E,4E,6R)-1-hydroxy-6-[(1S,2R,4S,6S,7R,8R)-2-(hydroxymethyl)-1,7-dimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione
PubChem CID54738532
Molecular FormulaC22H27NO8
Molecular Weight433.46 g/mol
Exact Mass433.17
IUPAC Name(3E)-3-[(2E,4E,6R)-1-hydroxy-6-[(1S,2R,4S,6S,7R,8R)-2-(hydroxymethyl)-1,7-dimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione
SMILESCC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C(=O)[C@H]3O[C@]32CO)[C@@H]1C
InChIInChI=1S/C22H27NO8/c1-10(5-6-13(25)15-14(26)8-23-20(15)28)7-11(2)17-12(3)18-16(27)19-22(9-24,31-19)21(4,29-17)30-18/h5-7,11-12,17-19,24-25H,8-9H2,1-4H3,(H,23,28)/b6-5+,10-7+,15-13+/t11-,12-,17-,18+,19-,21+,22-/m1/s1
InChIKeyLYJKREGDQDJIDC-STYBGQBCSA-N
XLogP0.48
TPSA134.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2E,4E,6R)-1-hydroxy-6-[(1S,2R,4S,6S,7R,8R)-2-(hydroxymethyl)-1,7-dimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione?
The IUPAC name of (3E)-3-[(2E,4E,6R)-1-hydroxy-6-[(1S,2R,4S,6S,7R,8R)-2-(hydroxymethyl)-1,7-dimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione (CID 54738532) is (3E)-3-[(2E,4E,6R)-1-hydroxy-6-[(1S,2R,4S,6S,7R,8R)-2-(hydroxymethyl)-1,7-dimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione.
What is the SMILES notation for (3E)-3-[(2E,4E,6R)-1-hydroxy-6-[(1S,2R,4S,6S,7R,8R)-2-(hydroxymethyl)-1,7-dimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione?
The canonical SMILES for (3E)-3-[(2E,4E,6R)-1-hydroxy-6-[(1S,2R,4S,6S,7R,8R)-2-(hydroxymethyl)-1,7-dimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione is CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C(=O)[C@H]3O[C@]32CO)[C@@H]1C.
What is the InChIKey of (3E)-3-[(2E,4E,6R)-1-hydroxy-6-[(1S,2R,4S,6S,7R,8R)-2-(hydroxymethyl)-1,7-dimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione?
The InChIKey is LYJKREGDQDJIDC-STYBGQBCSA-N. The full InChI is InChI=1S/C22H27NO8/c1-10(5-6-13(25)15-14(26)8-23-20(15)28)7-11(2)17-12(3)18-16(27)19-22(9-24,31-19)21(4,29-17)30-18/h5-7,11-12,17-19,24-25H,8-9H2,1-4H3,(H,23,28)/b6-5+,10-7+,15-13+/t11-,12-,17-,18+,19-,21+,22-/m1/s1.
What are the key properties of (3E)-3-[(2E,4E,6R)-1-hydroxy-6-[(1S,2R,4S,6S,7R,8R)-2-(hydroxymethyl)-1,7-dimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione?
(3E)-3-[(2E,4E,6R)-1-hydroxy-6-[(1S,2R,4S,6S,7R,8R)-2-(hydroxymethyl)-1,7-dimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione has a molecular weight of 433.46 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2E,4E,6R)-1-hydroxy-6-[(1S,2R,4S,6S,7R,8R)-2-(hydroxymethyl)-1,7-dimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione is sourced from PubChem (CID 54738532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).