1-[[(1S,4S,5R,8S,9S,12S,13R)-1,5-dimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl]pyrrolidine-2,5-dione

C19H25NO7 — CID 45484324

IUPAC1-[[(1S,4S,5R,8S,9S,12S,13R)-1,5-dimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl]pyrrolidine-2,5-dione
SMILESC[C@@H]1CC[C@H]2[C@@H](CN3C(=O)CCC3=O)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C19H25NO7/c1-10-3-4-13-11(9-20-14(21)5-6-15(20)22)16(23)24-17-19(13)12(10)7-8-18(2,25-17)26-27-19/h10-13,17H,3-9H2,1-2H3/t10-,11-,12+,13+,17-,18+,19-/m1/s1
InChIKeyKIMYENPKAGJYKX-DTFRLOPHSA-N
MW379.41 g/mol
LogP1.52
Rot. Bonds2

About 1-[[(1S,4S,5R,8S,9S,12S,13R)-1,5-dimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl]pyrrolidine-2,5-dione

1-[[(1S,4S,5R,8S,9S,12S,13R)-1,5-dimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 45484324) has the molecular formula C19H25NO7 and a molecular weight of 379.41 g/mol. Its IUPAC name is 1-[[(1S,4S,5R,8S,9S,12S,13R)-1,5-dimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[(1S,4S,5R,8S,9S,12S,13R)-1,5-dimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl]pyrrolidine-2,5-dione
PubChem CID45484324
Molecular FormulaC19H25NO7
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Name1-[[(1S,4S,5R,8S,9S,12S,13R)-1,5-dimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl]pyrrolidine-2,5-dione
SMILESC[C@@H]1CC[C@H]2[C@@H](CN3C(=O)CCC3=O)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C19H25NO7/c1-10-3-4-13-11(9-20-14(21)5-6-15(20)22)16(23)24-17-19(13)12(10)7-8-18(2,25-17)26-27-19/h10-13,17H,3-9H2,1-2H3/t10-,11-,12+,13+,17-,18+,19-/m1/s1
InChIKeyKIMYENPKAGJYKX-DTFRLOPHSA-N
XLogP1.52
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[[(1S,4S,5R,8S,9S,12S,13R)-1,5-dimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl]pyrrolidine-2,5-dione with MolForge

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Related Compounds

(1R,4S,5R,8S,9R,12S,13R)-9-[(E)-but-2-enyl]-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 118718605
(1S,5R,8S,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 88556342
(1S,4S,5R,8S,9R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 162945835
(1R,4S,5R,8S,9S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 102244786
(1R,4R,5S,8R,9S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 12814860
(1R,4S,5R,8S,9S,12S,13R)-9-hexyl-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 10926231
(1S,5R,8S,9R,12S,13R)-9-(benzimidazol-1-ylmethyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 10739632
(1S,4S,5R,8S,9S,12S,13R)-9-(4,4-dimethyl-3-oxopentyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 73348370
(1S,4S,5R,8S,9S,12S,13R)-9-[(4-fluorophenyl)methyl]-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 73354233
(1R,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 10779500
(5R,9R,12S,13R)-9-deuterio-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 171391583
(1R,4S,5R,8S,12S,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 11000442

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,4S,5R,8S,9S,12S,13R)-1,5-dimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[(1S,4S,5R,8S,9S,12S,13R)-1,5-dimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl]pyrrolidine-2,5-dione (CID 45484324) is 1-[[(1S,4S,5R,8S,9S,12S,13R)-1,5-dimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[(1S,4S,5R,8S,9S,12S,13R)-1,5-dimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[(1S,4S,5R,8S,9S,12S,13R)-1,5-dimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl]pyrrolidine-2,5-dione is C[C@@H]1CC[C@H]2[C@@H](CN3C(=O)CCC3=O)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4.
What is the InChIKey of 1-[[(1S,4S,5R,8S,9S,12S,13R)-1,5-dimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl]pyrrolidine-2,5-dione?
The InChIKey is KIMYENPKAGJYKX-DTFRLOPHSA-N. The full InChI is InChI=1S/C19H25NO7/c1-10-3-4-13-11(9-20-14(21)5-6-15(20)22)16(23)24-17-19(13)12(10)7-8-18(2,25-17)26-27-19/h10-13,17H,3-9H2,1-2H3/t10-,11-,12+,13+,17-,18+,19-/m1/s1.
What are the key properties of 1-[[(1S,4S,5R,8S,9S,12S,13R)-1,5-dimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl]pyrrolidine-2,5-dione?
1-[[(1S,4S,5R,8S,9S,12S,13R)-1,5-dimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 379.41 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,4S,5R,8S,9S,12S,13R)-1,5-dimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 45484324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).