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

C20H29NO4 — CID 171359967

IUPAC1-methyl-2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrole
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(c3cccn3C)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C20H29NO4/c1-12-7-8-15-13(2)17(16-6-5-11-21(16)4)22-18-20(15)14(12)9-10-19(3,23-18)24-25-20/h5-6,11-15,17-18H,7-10H2,1-4H3/t12-,13-,14+,15+,17?,18-,19+,20-/m1/s1
InChIKeyGKPMNMIGONGFPL-NFFXYCNNSA-N
MW347.46 g/mol
LogP3.95
Rot. Bonds1

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

1-methyl-2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrole (PubChem CID 171359967) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-methyl-2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrole.

Molecular Properties

Compound Name1-methyl-2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrole
PubChem CID171359967
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name1-methyl-2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrole
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(c3cccn3C)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C20H29NO4/c1-12-7-8-15-13(2)17(16-6-5-11-21(16)4)22-18-20(15)14(12)9-10-19(3,23-18)24-25-20/h5-6,11-15,17-18H,7-10H2,1-4H3/t12-,13-,14+,15+,17?,18-,19+,20-/m1/s1
InChIKeyGKPMNMIGONGFPL-NFFXYCNNSA-N
XLogP3.95
TPSA41.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrole?
The IUPAC name of 1-methyl-2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrole (CID 171359967) is 1-methyl-2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrole.
What is the SMILES notation for 1-methyl-2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrole?
The canonical SMILES for 1-methyl-2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrole is C[C@@H]1CC[C@H]2[C@@H](C)C(c3cccn3C)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4.
What is the InChIKey of 1-methyl-2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrole?
The InChIKey is GKPMNMIGONGFPL-NFFXYCNNSA-N. The full InChI is InChI=1S/C20H29NO4/c1-12-7-8-15-13(2)17(16-6-5-11-21(16)4)22-18-20(15)14(12)9-10-19(3,23-18)24-25-20/h5-6,11-15,17-18H,7-10H2,1-4H3/t12-,13-,14+,15+,17?,18-,19+,20-/m1/s1.
What are the key properties of 1-methyl-2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrole?
1-methyl-2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrole has a molecular weight of 347.46 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrole is sourced from PubChem (CID 171359967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).