(3S,6S,11Z,13R)-3-benzyl-6,13-dimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione

C20H25NO5 — CID 16758266

IUPAC(3S,6S,11Z,13R)-3-benzyl-6,13-dimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione
SMILESC[C@@H]1/C=C\CC(=O)OC[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC1
InChIInChI=1S/C20H25NO5/c1-14-7-6-10-18(22)25-13-15(2)19(23)21-17(20(24)26-12-14)11-16-8-4-3-5-9-16/h3-9,14-15,17H,10-13H2,1-2H3,(H,21,23)/b7-6-/t14-,15+,17+/m1/s1
InChIKeyQOJPJAVHKPIYBD-DGCBXJPOSA-N
MW359.42 g/mol
LogP2.03
Rot. Bonds2

About (3S,6S,11Z,13R)-3-benzyl-6,13-dimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione

(3S,6S,11Z,13R)-3-benzyl-6,13-dimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione (PubChem CID 16758266) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is (3S,6S,11Z,13R)-3-benzyl-6,13-dimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione.

Molecular Properties

Compound Name(3S,6S,11Z,13R)-3-benzyl-6,13-dimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione
PubChem CID16758266
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name(3S,6S,11Z,13R)-3-benzyl-6,13-dimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione
SMILESC[C@@H]1/C=C\CC(=O)OC[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC1
InChIInChI=1S/C20H25NO5/c1-14-7-6-10-18(22)25-13-15(2)19(23)21-17(20(24)26-12-14)11-16-8-4-3-5-9-16/h3-9,14-15,17H,10-13H2,1-2H3,(H,21,23)/b7-6-/t14-,15+,17+/m1/s1
InChIKeyQOJPJAVHKPIYBD-DGCBXJPOSA-N
XLogP2.03
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,11Z,13R)-3-benzyl-6,13-dimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione?
The IUPAC name of (3S,6S,11Z,13R)-3-benzyl-6,13-dimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione (CID 16758266) is (3S,6S,11Z,13R)-3-benzyl-6,13-dimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione.
What is the SMILES notation for (3S,6S,11Z,13R)-3-benzyl-6,13-dimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione?
The canonical SMILES for (3S,6S,11Z,13R)-3-benzyl-6,13-dimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione is C[C@@H]1/C=C\CC(=O)OC[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC1.
What is the InChIKey of (3S,6S,11Z,13R)-3-benzyl-6,13-dimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione?
The InChIKey is QOJPJAVHKPIYBD-DGCBXJPOSA-N. The full InChI is InChI=1S/C20H25NO5/c1-14-7-6-10-18(22)25-13-15(2)19(23)21-17(20(24)26-12-14)11-16-8-4-3-5-9-16/h3-9,14-15,17H,10-13H2,1-2H3,(H,21,23)/b7-6-/t14-,15+,17+/m1/s1.
What are the key properties of (3S,6S,11Z,13R)-3-benzyl-6,13-dimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione?
(3S,6S,11Z,13R)-3-benzyl-6,13-dimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione has a molecular weight of 359.42 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,11Z,13R)-3-benzyl-6,13-dimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione is sourced from PubChem (CID 16758266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).