methyl 10-[7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,6,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate

C26H33NO9 — CID 162870197

IUPACmethyl 10-[7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,6,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate
SMILESCOC(=O)C1C(C)OC2C(C)C(=O)C3OC21OC(C(C)C=C(C)C=CC(O)=C1C(=O)CNC1=O)C3C
InChIInChI=1S/C26H33NO9/c1-11(7-8-16(28)18-17(29)10-27-24(18)31)9-12(2)21-14(4)22-20(30)13(3)23-26(35-21,36-22)19(15(5)34-23)25(32)33-6/h7-9,12-15,19,21-23,28H,10H2,1-6H3,(H,27,31)
InChIKeyUDDYUTARWXIFJR-UHFFFAOYSA-N
MW503.55 g/mol
LogP1.55
Rot. Bonds5

About methyl 10-[7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,6,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate

methyl 10-[7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,6,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate (PubChem CID 162870197) has the molecular formula C26H33NO9 and a molecular weight of 503.55 g/mol. Its IUPAC name is methyl 10-[7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,6,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate.

Molecular Properties

Compound Namemethyl 10-[7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,6,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate
PubChem CID162870197
Molecular FormulaC26H33NO9
Molecular Weight503.55 g/mol
Exact Mass503.22
IUPAC Namemethyl 10-[7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,6,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate
SMILESCOC(=O)C1C(C)OC2C(C)C(=O)C3OC21OC(C(C)C=C(C)C=CC(O)=C1C(=O)CNC1=O)C3C
InChIInChI=1S/C26H33NO9/c1-11(7-8-16(28)18-17(29)10-27-24(18)31)9-12(2)21-14(4)22-20(30)13(3)23-26(35-21,36-22)19(15(5)34-23)25(32)33-6/h7-9,12-15,19,21-23,28H,10H2,1-6H3,(H,27,31)
InChIKeyUDDYUTARWXIFJR-UHFFFAOYSA-N
XLogP1.55
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

Analyze methyl 10-[7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,6,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate with MolForge

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Related Compounds

methyl 10-[7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate
CID 74088343
(3Z)-3-[(2E,4E,6R)-1-hydroxy-4-methyl-6-[(2S,4R,7R,8R)-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 54748047
(3E)-3-[(2Z,4E,6S)-1-hydroxy-4-methyl-6-[(1R,2R,4S,6R,7S,8R)-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 98511756
(3E)-3-[(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1S,2S,4R,6R,7R,8R)-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 162960815
(3E)-3-[(2E,4E,6R)-1-hydroxy-6-[(2S)-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 102004952
(3E)-3-[(2E,4E,6R)-6-[(1S,2S,4R,6S,7R,8R)-1,7-dimethyl-5-oxo-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione
CID 102365443
(3E)-3-[(2E,6R)-1-hydroxy-4-methyl-6-[(1S,3R,4R,5S)-1,4,8-trimethyl-6-oxo-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione
CID 163194680
(3E)-3-[(2E,4E,6R)-1-hydroxy-4-methyl-6-(1,4,8-trimethyl-6-oxo-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl)hepta-2,4-dienylidene]pyrrolidine-2,4-dione
CID 138979360
(3E)-3-[(2E,4E,6R)-6-[(1S,3R,4R,5S,6R,7R,8R)-6,7-dihydroxy-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]nonan-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione
CID 54734266
(3E)-3-[(2E,4E,6R)-6-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione
CID 54728541
methyl 10-[(3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate
CID 54676855
(3E)-3-[(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dienylidene]pyrrole-2,4-dione
CID 155923752

Frequently Asked Questions

What is the IUPAC name of methyl 10-[7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,6,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate?
The IUPAC name of methyl 10-[7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,6,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate (CID 162870197) is methyl 10-[7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,6,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate.
What is the SMILES notation for methyl 10-[7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,6,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate?
The canonical SMILES for methyl 10-[7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,6,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate is COC(=O)C1C(C)OC2C(C)C(=O)C3OC21OC(C(C)C=C(C)C=CC(O)=C1C(=O)CNC1=O)C3C.
What is the InChIKey of methyl 10-[7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,6,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate?
The InChIKey is UDDYUTARWXIFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO9/c1-11(7-8-16(28)18-17(29)10-27-24(18)31)9-12(2)21-14(4)22-20(30)13(3)23-26(35-21,36-22)19(15(5)34-23)25(32)33-6/h7-9,12-15,19,21-23,28H,10H2,1-6H3,(H,27,31).
What are the key properties of methyl 10-[7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,6,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate?
methyl 10-[7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,6,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate has a molecular weight of 503.55 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-[7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,6,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate is sourced from PubChem (CID 162870197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).