(3R,8E,11R)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione

C17H21NO3 — CID 71454801

IUPAC(3R,8E,11R)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
SMILESC[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccccc2)COC1=O
InChIInChI=1S/C17H21NO3/c1-13-8-4-2-7-11-16(19)18-15(12-21-17(13)20)14-9-5-3-6-10-14/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H,18,19)/b4-2+/t13-,15+/m1/s1
InChIKeyAFIXJTADPDHGEE-MWDOINLKSA-N
MW287.36 g/mol
LogP2.76
Rot. Bonds1

About (3R,8E,11R)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione

(3R,8E,11R)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione (PubChem CID 71454801) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (3R,8E,11R)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione.

Molecular Properties

Compound Name(3R,8E,11R)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
PubChem CID71454801
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(3R,8E,11R)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
SMILESC[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccccc2)COC1=O
InChIInChI=1S/C17H21NO3/c1-13-8-4-2-7-11-16(19)18-15(12-21-17(13)20)14-9-5-3-6-10-14/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H,18,19)/b4-2+/t13-,15+/m1/s1
InChIKeyAFIXJTADPDHGEE-MWDOINLKSA-N
XLogP2.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3R,8E,11R)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?
The IUPAC name of (3R,8E,11R)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione (CID 71454801) is (3R,8E,11R)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione.
What is the SMILES notation for (3R,8E,11R)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?
The canonical SMILES for (3R,8E,11R)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione is C[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccccc2)COC1=O.
What is the InChIKey of (3R,8E,11R)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?
The InChIKey is AFIXJTADPDHGEE-MWDOINLKSA-N. The full InChI is InChI=1S/C17H21NO3/c1-13-8-4-2-7-11-16(19)18-15(12-21-17(13)20)14-9-5-3-6-10-14/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H,18,19)/b4-2+/t13-,15+/m1/s1.
What are the key properties of (3R,8E,11R)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?
(3R,8E,11R)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione has a molecular weight of 287.36 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8E,11R)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione is sourced from PubChem (CID 71454801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).