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

C26H33NO9 — CID 74088343

IUPACmethyl 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
SMILESCOC(=O)C1C(C)OC2(C)CC(=O)C3OC12OC(C(C)C=C(C)C=CC(O)=C1C(=O)CNC1=O)C3C
InChIInChI=1S/C26H33NO9/c1-12(7-8-16(28)19-18(30)11-27-23(19)31)9-13(2)21-14(3)22-17(29)10-25(5)26(35-21,36-22)20(15(4)34-25)24(32)33-6/h7-9,13-15,20-22,28H,10-11H2,1-6H3,(H,27,31)
InChIKeyDTURANKMSHIDDI-UHFFFAOYSA-N
MW503.55 g/mol
LogP1.69
Rot. Bonds5

About 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

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 (PubChem CID 74088343) 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]-3,5,9-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]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate
PubChem CID74088343
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]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate
SMILESCOC(=O)C1C(C)OC2(C)CC(=O)C3OC12OC(C(C)C=C(C)C=CC(O)=C1C(=O)CNC1=O)C3C
InChIInChI=1S/C26H33NO9/c1-12(7-8-16(28)19-18(30)11-27-23(19)31)9-13(2)21-14(3)22-17(29)10-25(5)26(35-21,36-22)20(15(4)34-25)24(32)33-6/h7-9,13-15,20-22,28H,10-11H2,1-6H3,(H,27,31)
InChIKeyDTURANKMSHIDDI-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
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]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate with MolForge

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Related Compounds

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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
(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
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3-[1-Hydroxy-6-[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
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3a,7-Epoxy-3aH-furo(3,2-b)oxocin-3-carboxylic acid, octahydro-5-(6-(2,5-dihydro-4-hydroxy-1-methyl-2-oxo-1H-pyrrol-3-yl)-1,3-dimethyl-6-oxo-2,4-hexadienyl)-2,6,9a-trimethyl-8-oxo-, methyl ester, sodium salt, (2R-(2-alpha,3-alpha,3a-alpha,5-alpha(1R*,2E,4E),6-beta,7-alpha,9a-beta))-
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3a,7-Epoxy-3aH-furo(3,2-b)oxocin-3-carboxylic acid, octahydro-5-(6-(2,5-dihydro-4-hydroxy-2-oxo-1H-pyrrol-3-yl)-1,3-dimethyl-6-oxo-2,4-hexadienyl)-2,6,9a-trimethyl-8-oxo-, methyl ester,sodium salt, (2R-(2-alpha,3-alpha,3a-alpha,5-alpha(1R*,2E,4E),6-beta,7-alpha,9a-beta))-6-beta,7-alpha,9a-beta))-
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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]-3,5,9-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]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate (CID 74088343) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1C(C)OC2(C)CC(=O)C3OC12OC(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]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate?
The InChIKey is DTURANKMSHIDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO9/c1-12(7-8-16(28)19-18(30)11-27-23(19)31)9-13(2)21-14(3)22-17(29)10-25(5)26(35-21,36-22)20(15(4)34-25)24(32)33-6/h7-9,13-15,20-22,28H,10-11H2,1-6H3,(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]-3,5,9-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]-3,5,9-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 1.69, 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]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate is sourced from PubChem (CID 74088343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).