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

C25H29NO6 — CID 11812215

IUPAC[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] quinoline-2-carboxylate
SMILESC[C@H]1[C@@H](OC(=O)c2ccc3ccccc3n2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C25H29NO6/c1-14-8-10-18-15(2)22(28-21(27)20-11-9-16-6-4-5-7-19(16)26-20)29-23-25(18)17(14)12-13-24(3,30-23)31-32-25/h4-7,9,11,14-15,17-18,22-23H,8,10,12-13H2,1-3H3/t14-,15-,17+,18+,22+,23-,24+,25-/m1/s1
InChIKeyXLFMAMRPWYMDPG-DPZBLEEFSA-N
MW439.51 g/mol
LogP4.60
Rot. Bonds2

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

[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] quinoline-2-carboxylate (PubChem CID 11812215) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is [(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] quinoline-2-carboxylate
PubChem CID11812215
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] quinoline-2-carboxylate
SMILESC[C@H]1[C@@H](OC(=O)c2ccc3ccccc3n2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C25H29NO6/c1-14-8-10-18-15(2)22(28-21(27)20-11-9-16-6-4-5-7-19(16)26-20)29-23-25(18)17(14)12-13-24(3,30-23)31-32-25/h4-7,9,11,14-15,17-18,22-23H,8,10,12-13H2,1-3H3/t14-,15-,17+,18+,22+,23-,24+,25-/m1/s1
InChIKeyXLFMAMRPWYMDPG-DPZBLEEFSA-N
XLogP4.60
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] quinoline-2-carboxylate?
The IUPAC name of [(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] quinoline-2-carboxylate (CID 11812215) is [(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] quinoline-2-carboxylate.
What is the SMILES notation for [(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] quinoline-2-carboxylate?
The canonical SMILES for [(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] quinoline-2-carboxylate is C[C@H]1[C@@H](OC(=O)c2ccc3ccccc3n2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of [(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] quinoline-2-carboxylate?
The InChIKey is XLFMAMRPWYMDPG-DPZBLEEFSA-N. The full InChI is InChI=1S/C25H29NO6/c1-14-8-10-18-15(2)22(28-21(27)20-11-9-16-6-4-5-7-19(16)26-20)29-23-25(18)17(14)12-13-24(3,30-23)31-32-25/h4-7,9,11,14-15,17-18,22-23H,8,10,12-13H2,1-3H3/t14-,15-,17+,18+,22+,23-,24+,25-/m1/s1.
What are the key properties of [(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] quinoline-2-carboxylate?
[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] quinoline-2-carboxylate has a molecular weight of 439.51 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] quinoline-2-carboxylate is sourced from PubChem (CID 11812215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).