(1S,8S,9R)-11-(2-hydroxyethyl)-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

C17H27NO5 — CID 46781805

IUPAC(1S,8S,9R)-11-(2-hydroxyethyl)-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESCC1CCC2[C@@H](C)C(=O)N(CCO)C3O[C@]4(C)CCC1C23OO4
InChIInChI=1S/C17H27NO5/c1-10-4-5-13-11(2)14(20)18(8-9-19)15-17(13)12(10)6-7-16(3,21-15)22-23-17/h10-13,15,19H,4-9H2,1-3H3/t10?,11-,12?,13?,15?,16+,17?/m1/s1
InChIKeyJXNUXFXHWUZMGM-MWQYCMEXSA-N
MW325.41 g/mol
LogP1.67
Rot. Bonds2

About (1S,8S,9R)-11-(2-hydroxyethyl)-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

(1S,8S,9R)-11-(2-hydroxyethyl)-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (PubChem CID 46781805) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is (1S,8S,9R)-11-(2-hydroxyethyl)-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.

Molecular Properties

Compound Name(1S,8S,9R)-11-(2-hydroxyethyl)-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
PubChem CID46781805
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name(1S,8S,9R)-11-(2-hydroxyethyl)-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESCC1CCC2[C@@H](C)C(=O)N(CCO)C3O[C@]4(C)CCC1C23OO4
InChIInChI=1S/C17H27NO5/c1-10-4-5-13-11(2)14(20)18(8-9-19)15-17(13)12(10)6-7-16(3,21-15)22-23-17/h10-13,15,19H,4-9H2,1-3H3/t10?,11-,12?,13?,15?,16+,17?/m1/s1
InChIKeyJXNUXFXHWUZMGM-MWQYCMEXSA-N
XLogP1.67
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,8S,9R)-11-(2-hydroxyethyl)-1,5,9-trimethyl-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 (1S,8S,9R)-11-(2-hydroxyethyl)-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The IUPAC name of (1S,8S,9R)-11-(2-hydroxyethyl)-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (CID 46781805) is (1S,8S,9R)-11-(2-hydroxyethyl)-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.
What is the SMILES notation for (1S,8S,9R)-11-(2-hydroxyethyl)-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The canonical SMILES for (1S,8S,9R)-11-(2-hydroxyethyl)-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is CC1CCC2[C@@H](C)C(=O)N(CCO)C3O[C@]4(C)CCC1C23OO4.
What is the InChIKey of (1S,8S,9R)-11-(2-hydroxyethyl)-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The InChIKey is JXNUXFXHWUZMGM-MWQYCMEXSA-N. The full InChI is InChI=1S/C17H27NO5/c1-10-4-5-13-11(2)14(20)18(8-9-19)15-17(13)12(10)6-7-16(3,21-15)22-23-17/h10-13,15,19H,4-9H2,1-3H3/t10?,11-,12?,13?,15?,16+,17?/m1/s1.
What are the key properties of (1S,8S,9R)-11-(2-hydroxyethyl)-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
(1S,8S,9R)-11-(2-hydroxyethyl)-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one has a molecular weight of 325.41 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9R)-11-(2-hydroxyethyl)-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is sourced from PubChem (CID 46781805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).