N-[(2S,6R,8S,12R)-7-(furan-2-yl)-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide

C23H15NO8 — CID 12022151

IUPACN-[(2S,6R,8S,12R)-7-(furan-2-yl)-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide
SMILESO=C(NC12C=CC(c3ccco3)([C@@H]3C(=O)OC(=O)[C@@H]31)[C@H]1C(=O)OC(=O)[C@H]12)c1ccccc1
InChIInChI=1S/C23H15NO8/c25-17(11-5-2-1-3-6-11)24-23-9-8-22(12-7-4-10-30-12,13-15(23)20(28)31-18(13)26)14-16(23)21(29)32-19(14)27/h1-10,13-16H,(H,24,25)/t13-,14+,15+,16-,22?,23?
InChIKeyULKDZYHBSIRYHD-RIHGVXBZSA-N
MW433.37 g/mol
LogP0.90
Rot. Bonds3

About N-[(2S,6R,8S,12R)-7-(furan-2-yl)-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide

N-[(2S,6R,8S,12R)-7-(furan-2-yl)-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide (PubChem CID 12022151) has the molecular formula C23H15NO8 and a molecular weight of 433.37 g/mol. Its IUPAC name is N-[(2S,6R,8S,12R)-7-(furan-2-yl)-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide.

Molecular Properties

Compound NameN-[(2S,6R,8S,12R)-7-(furan-2-yl)-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide
PubChem CID12022151
Molecular FormulaC23H15NO8
Molecular Weight433.37 g/mol
Exact Mass433.08
IUPAC NameN-[(2S,6R,8S,12R)-7-(furan-2-yl)-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide
SMILESO=C(NC12C=CC(c3ccco3)([C@@H]3C(=O)OC(=O)[C@@H]31)[C@H]1C(=O)OC(=O)[C@H]12)c1ccccc1
InChIInChI=1S/C23H15NO8/c25-17(11-5-2-1-3-6-11)24-23-9-8-22(12-7-4-10-30-12,13-15(23)20(28)31-18(13)26)14-16(23)21(29)32-19(14)27/h1-10,13-16H,(H,24,25)/t13-,14+,15+,16-,22?,23?
InChIKeyULKDZYHBSIRYHD-RIHGVXBZSA-N
XLogP0.90
TPSA128.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(2S,6R,8S,12R)-7-(furan-2-yl)-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide with MolForge

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Related Compounds

N-[(2S,6R,8S,12R)-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide
CID 12022149
N-[(2S,6R,8S,12R)-14-acetyl-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide
CID 12022153
N-[(2R,6S,8R,12S)-4,10-diethyl-3,5,9,11-tetraoxo-7-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide
CID 101434321
N-[(E)-1-(furan-2-yl)ethylideneamino]benzamide
CID 5396908
N-[chloro(furan-2-yl)methyl]benzamide
CID 174775719
N-methylbenzamide
CID 11954
N-[(3S,4R)-3-benzyl-6-(furan-2-yl)-2-oxo-4-phenyl-4H-pyran-3-yl]benzamide
CID 135006210
N-[2-(furan-2-yl)-2-hydroxypropyl]benzamide
CID 111482452
4-benzoyl-1,3-dioxetan-2-one
CID 139798399
N-(1-benzamido-2-oxo-2-phenylethyl)benzamide
CID 1101094
(2-benzamido-2-oxoethyl) furan-2-carboxylate
CID 7486704
N-[(E)-[1-(furan-2-yl)-2-methylpropylidene]amino]benzamide
CID 134884255

Frequently Asked Questions

What is the IUPAC name of N-[(2S,6R,8S,12R)-7-(furan-2-yl)-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide?
The IUPAC name of N-[(2S,6R,8S,12R)-7-(furan-2-yl)-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide (CID 12022151) is N-[(2S,6R,8S,12R)-7-(furan-2-yl)-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide.
What is the SMILES notation for N-[(2S,6R,8S,12R)-7-(furan-2-yl)-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide?
The canonical SMILES for N-[(2S,6R,8S,12R)-7-(furan-2-yl)-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide is O=C(NC12C=CC(c3ccco3)([C@@H]3C(=O)OC(=O)[C@@H]31)[C@H]1C(=O)OC(=O)[C@H]12)c1ccccc1.
What is the InChIKey of N-[(2S,6R,8S,12R)-7-(furan-2-yl)-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide?
The InChIKey is ULKDZYHBSIRYHD-RIHGVXBZSA-N. The full InChI is InChI=1S/C23H15NO8/c25-17(11-5-2-1-3-6-11)24-23-9-8-22(12-7-4-10-30-12,13-15(23)20(28)31-18(13)26)14-16(23)21(29)32-19(14)27/h1-10,13-16H,(H,24,25)/t13-,14+,15+,16-,22?,23?.
What are the key properties of N-[(2S,6R,8S,12R)-7-(furan-2-yl)-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide?
N-[(2S,6R,8S,12R)-7-(furan-2-yl)-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide has a molecular weight of 433.37 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,6R,8S,12R)-7-(furan-2-yl)-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide is sourced from PubChem (CID 12022151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).