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

C18H23NO3 — CID 118867127

IUPAC(3R,8Z,11R)-8,11-dimethyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
SMILESC/C1=C/C[C@@H](C)C(=O)OC[C@@H](c2ccccc2)NC(=O)CC1
InChIInChI=1S/C18H23NO3/c1-13-8-10-14(2)18(21)22-12-16(19-17(20)11-9-13)15-6-4-3-5-7-15/h3-8,14,16H,9-12H2,1-2H3,(H,19,20)/b13-8-/t14-,16+/m1/s1
InChIKeyKJWRXOBRIVSVBE-FVCQUJQRSA-N
MW301.39 g/mol
LogP3.15
Rot. Bonds1

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

(3R,8Z,11R)-8,11-dimethyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione (PubChem CID 118867127) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (3R,8Z,11R)-8,11-dimethyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione.

Molecular Properties

Compound Name(3R,8Z,11R)-8,11-dimethyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
PubChem CID118867127
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(3R,8Z,11R)-8,11-dimethyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
SMILESC/C1=C/C[C@@H](C)C(=O)OC[C@@H](c2ccccc2)NC(=O)CC1
InChIInChI=1S/C18H23NO3/c1-13-8-10-14(2)18(21)22-12-16(19-17(20)11-9-13)15-6-4-3-5-7-15/h3-8,14,16H,9-12H2,1-2H3,(H,19,20)/b13-8-/t14-,16+/m1/s1
InChIKeyKJWRXOBRIVSVBE-FVCQUJQRSA-N
XLogP3.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.15
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,8Z,11R)-8,11-dimethyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?
The IUPAC name of (3R,8Z,11R)-8,11-dimethyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione (CID 118867127) is (3R,8Z,11R)-8,11-dimethyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione.
What is the SMILES notation for (3R,8Z,11R)-8,11-dimethyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?
The canonical SMILES for (3R,8Z,11R)-8,11-dimethyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione is C/C1=C/C[C@@H](C)C(=O)OC[C@@H](c2ccccc2)NC(=O)CC1.
What is the InChIKey of (3R,8Z,11R)-8,11-dimethyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?
The InChIKey is KJWRXOBRIVSVBE-FVCQUJQRSA-N. The full InChI is InChI=1S/C18H23NO3/c1-13-8-10-14(2)18(21)22-12-16(19-17(20)11-9-13)15-6-4-3-5-7-15/h3-8,14,16H,9-12H2,1-2H3,(H,19,20)/b13-8-/t14-,16+/m1/s1.
What are the key properties of (3R,8Z,11R)-8,11-dimethyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?
(3R,8Z,11R)-8,11-dimethyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione has a molecular weight of 301.39 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8Z,11R)-8,11-dimethyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione is sourced from PubChem (CID 118867127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).