(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-phenylmethoxy-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

C22H29NO5 — CID 25170156

IUPAC(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-phenylmethoxy-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(OCc3ccccc3)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C22H29NO5/c1-14-9-10-18-15(2)19(24)23(25-13-16-7-5-4-6-8-16)20-22(18)17(14)11-12-21(3,26-20)27-28-22/h4-8,14-15,17-18,20H,9-13H2,1-3H3/t14-,15-,17+,18+,20-,21-,22-/m1/s1
InChIKeyUGSWVJYSINAWSJ-PXYXXOMASA-N
MW387.48 g/mol
LogP3.81
Rot. Bonds3

About (1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-phenylmethoxy-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-phenylmethoxy-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (PubChem CID 25170156) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is (1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-phenylmethoxy-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.

Molecular Properties

Compound Name(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-phenylmethoxy-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
PubChem CID25170156
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Name(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-phenylmethoxy-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(OCc3ccccc3)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C22H29NO5/c1-14-9-10-18-15(2)19(24)23(25-13-16-7-5-4-6-8-16)20-22(18)17(14)11-12-21(3,26-20)27-28-22/h4-8,14-15,17-18,20H,9-13H2,1-3H3/t14-,15-,17+,18+,20-,21-,22-/m1/s1
InChIKeyUGSWVJYSINAWSJ-PXYXXOMASA-N
XLogP3.81
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-phenylmethoxy-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-phenylmethoxy-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The IUPAC name of (1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-phenylmethoxy-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (CID 25170156) is (1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-phenylmethoxy-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.
What is the SMILES notation for (1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-phenylmethoxy-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The canonical SMILES for (1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-phenylmethoxy-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is C[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(OCc3ccccc3)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4.
What is the InChIKey of (1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-phenylmethoxy-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The InChIKey is UGSWVJYSINAWSJ-PXYXXOMASA-N. The full InChI is InChI=1S/C22H29NO5/c1-14-9-10-18-15(2)19(24)23(25-13-16-7-5-4-6-8-16)20-22(18)17(14)11-12-21(3,26-20)27-28-22/h4-8,14-15,17-18,20H,9-13H2,1-3H3/t14-,15-,17+,18+,20-,21-,22-/m1/s1.
What are the key properties of (1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-phenylmethoxy-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-phenylmethoxy-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one has a molecular weight of 387.48 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-phenylmethoxy-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is sourced from PubChem (CID 25170156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).