(3E,6R,9E,11Z,15E)-6-[(4-methoxyphenyl)methoxymethyl]-4,12-dimethyl-1-oxa-7-azacyclooctadeca-3,9,11,15-tetraene-8,14-dione

C27H35NO5 — CID 164624947

IUPAC(3E,6R,9E,11Z,15E)-6-[(4-methoxyphenyl)methoxymethyl]-4,12-dimethyl-1-oxa-7-azacyclooctadeca-3,9,11,15-tetraene-8,14-dione
SMILESCOc1ccc(COC[C@H]2C/C(C)=C/COCC/C=C/C(=O)C/C(C)=C\C=C\C(=O)N2)cc1
InChIInChI=1S/C27H35NO5/c1-21-7-6-9-27(30)28-24(20-33-19-23-10-12-26(31-3)13-11-23)17-22(2)14-16-32-15-5-4-8-25(29)18-21/h4,6-14,24H,5,15-20H2,1-3H3,(H,28,30)/b8-4+,9-6+,21-7-,22-14+/t24-/m1/s1
InChIKeyDNXVJGNHGCCIES-RNTCJNAQSA-N
MW453.58 g/mol
LogP4.47
Rot. Bonds5

About (3E,6R,9E,11Z,15E)-6-[(4-methoxyphenyl)methoxymethyl]-4,12-dimethyl-1-oxa-7-azacyclooctadeca-3,9,11,15-tetraene-8,14-dione

(3E,6R,9E,11Z,15E)-6-[(4-methoxyphenyl)methoxymethyl]-4,12-dimethyl-1-oxa-7-azacyclooctadeca-3,9,11,15-tetraene-8,14-dione (PubChem CID 164624947) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is (3E,6R,9E,11Z,15E)-6-[(4-methoxyphenyl)methoxymethyl]-4,12-dimethyl-1-oxa-7-azacyclooctadeca-3,9,11,15-tetraene-8,14-dione.

Molecular Properties

Compound Name(3E,6R,9E,11Z,15E)-6-[(4-methoxyphenyl)methoxymethyl]-4,12-dimethyl-1-oxa-7-azacyclooctadeca-3,9,11,15-tetraene-8,14-dione
PubChem CID164624947
Molecular FormulaC27H35NO5
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC Name(3E,6R,9E,11Z,15E)-6-[(4-methoxyphenyl)methoxymethyl]-4,12-dimethyl-1-oxa-7-azacyclooctadeca-3,9,11,15-tetraene-8,14-dione
SMILESCOc1ccc(COC[C@H]2C/C(C)=C/COCC/C=C/C(=O)C/C(C)=C\C=C\C(=O)N2)cc1
InChIInChI=1S/C27H35NO5/c1-21-7-6-9-27(30)28-24(20-33-19-23-10-12-26(31-3)13-11-23)17-22(2)14-16-32-15-5-4-8-25(29)18-21/h4,6-14,24H,5,15-20H2,1-3H3,(H,28,30)/b8-4+,9-6+,21-7-,22-14+/t24-/m1/s1
InChIKeyDNXVJGNHGCCIES-RNTCJNAQSA-N
XLogP4.47
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3E,6R,9E,11Z,15E)-6-[(4-methoxyphenyl)methoxymethyl]-4,12-dimethyl-1-oxa-7-azacyclooctadeca-3,9,11,15-tetraene-8,14-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3E,6R,9E,11Z,15E)-6-[(4-methoxyphenyl)methoxymethyl]-4,12-dimethyl-1-oxa-7-azacyclooctadeca-3,9,11,15-tetraene-8,14-dione?
The IUPAC name of (3E,6R,9E,11Z,15E)-6-[(4-methoxyphenyl)methoxymethyl]-4,12-dimethyl-1-oxa-7-azacyclooctadeca-3,9,11,15-tetraene-8,14-dione (CID 164624947) is (3E,6R,9E,11Z,15E)-6-[(4-methoxyphenyl)methoxymethyl]-4,12-dimethyl-1-oxa-7-azacyclooctadeca-3,9,11,15-tetraene-8,14-dione.
What is the SMILES notation for (3E,6R,9E,11Z,15E)-6-[(4-methoxyphenyl)methoxymethyl]-4,12-dimethyl-1-oxa-7-azacyclooctadeca-3,9,11,15-tetraene-8,14-dione?
The canonical SMILES for (3E,6R,9E,11Z,15E)-6-[(4-methoxyphenyl)methoxymethyl]-4,12-dimethyl-1-oxa-7-azacyclooctadeca-3,9,11,15-tetraene-8,14-dione is COc1ccc(COC[C@H]2C/C(C)=C/COCC/C=C/C(=O)C/C(C)=C\C=C\C(=O)N2)cc1.
What is the InChIKey of (3E,6R,9E,11Z,15E)-6-[(4-methoxyphenyl)methoxymethyl]-4,12-dimethyl-1-oxa-7-azacyclooctadeca-3,9,11,15-tetraene-8,14-dione?
The InChIKey is DNXVJGNHGCCIES-RNTCJNAQSA-N. The full InChI is InChI=1S/C27H35NO5/c1-21-7-6-9-27(30)28-24(20-33-19-23-10-12-26(31-3)13-11-23)17-22(2)14-16-32-15-5-4-8-25(29)18-21/h4,6-14,24H,5,15-20H2,1-3H3,(H,28,30)/b8-4+,9-6+,21-7-,22-14+/t24-/m1/s1.
What are the key properties of (3E,6R,9E,11Z,15E)-6-[(4-methoxyphenyl)methoxymethyl]-4,12-dimethyl-1-oxa-7-azacyclooctadeca-3,9,11,15-tetraene-8,14-dione?
(3E,6R,9E,11Z,15E)-6-[(4-methoxyphenyl)methoxymethyl]-4,12-dimethyl-1-oxa-7-azacyclooctadeca-3,9,11,15-tetraene-8,14-dione has a molecular weight of 453.58 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6R,9E,11Z,15E)-6-[(4-methoxyphenyl)methoxymethyl]-4,12-dimethyl-1-oxa-7-azacyclooctadeca-3,9,11,15-tetraene-8,14-dione is sourced from PubChem (CID 164624947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).