3-[(6R)-1-hydroxy-4-methyl-6-[(2S)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione

C22H27NO7 — CID 54728628

IUPAC3-[(6R)-1-hydroxy-4-methyl-6-[(2S)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione
SMILESCC(C=CC(O)=C1C(=O)CNC1=O)=C[C@@H](C)C1OC2(C)OC(C(=O)C3O[C@@]32C)C1C
InChIInChI=1S/C22H27NO7/c1-10(6-7-13(24)15-14(25)9-23-20(15)27)8-11(2)17-12(3)18-16(26)19-21(4,30-19)22(5,28-17)29-18/h6-8,11-12,17-19,24H,9H2,1-5H3,(H,23,27)/t11-,12?,17?,18?,19?,21+,22?/m1/s1
InChIKeyURGUBECARCAPRI-BYECCGAOSA-N
MW417.46 g/mol
LogP1.51
Rot. Bonds4

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

3-[(6R)-1-hydroxy-4-methyl-6-[(2S)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione (PubChem CID 54728628) has the molecular formula C22H27NO7 and a molecular weight of 417.46 g/mol. Its IUPAC name is 3-[(6R)-1-hydroxy-4-methyl-6-[(2S)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name3-[(6R)-1-hydroxy-4-methyl-6-[(2S)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione
PubChem CID54728628
Molecular FormulaC22H27NO7
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC Name3-[(6R)-1-hydroxy-4-methyl-6-[(2S)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione
SMILESCC(C=CC(O)=C1C(=O)CNC1=O)=C[C@@H](C)C1OC2(C)OC(C(=O)C3O[C@@]32C)C1C
InChIInChI=1S/C22H27NO7/c1-10(6-7-13(24)15-14(25)9-23-20(15)27)8-11(2)17-12(3)18-16(26)19-21(4,30-19)22(5,28-17)29-18/h6-8,11-12,17-19,24H,9H2,1-5H3,(H,23,27)/t11-,12?,17?,18?,19?,21+,22?/m1/s1
InChIKeyURGUBECARCAPRI-BYECCGAOSA-N
XLogP1.51
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-[(6R)-1-hydroxy-4-methyl-6-[(2S)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione?
The IUPAC name of 3-[(6R)-1-hydroxy-4-methyl-6-[(2S)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione (CID 54728628) is 3-[(6R)-1-hydroxy-4-methyl-6-[(2S)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione.
What is the SMILES notation for 3-[(6R)-1-hydroxy-4-methyl-6-[(2S)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione?
The canonical SMILES for 3-[(6R)-1-hydroxy-4-methyl-6-[(2S)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione is CC(C=CC(O)=C1C(=O)CNC1=O)=C[C@@H](C)C1OC2(C)OC(C(=O)C3O[C@@]32C)C1C.
What is the InChIKey of 3-[(6R)-1-hydroxy-4-methyl-6-[(2S)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione?
The InChIKey is URGUBECARCAPRI-BYECCGAOSA-N. The full InChI is InChI=1S/C22H27NO7/c1-10(6-7-13(24)15-14(25)9-23-20(15)27)8-11(2)17-12(3)18-16(26)19-21(4,30-19)22(5,28-17)29-18/h6-8,11-12,17-19,24H,9H2,1-5H3,(H,23,27)/t11-,12?,17?,18?,19?,21+,22?/m1/s1.
What are the key properties of 3-[(6R)-1-hydroxy-4-methyl-6-[(2S)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione?
3-[(6R)-1-hydroxy-4-methyl-6-[(2S)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione has a molecular weight of 417.46 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R)-1-hydroxy-4-methyl-6-[(2S)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione is sourced from PubChem (CID 54728628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).