[(1R,6R,14S,15R)-14-ethyl-2-methyl-5-oxo-7-oxa-2-azapentacyclo[10.3.1.03,15.06,14.08,13]hexadeca-8,10,12-trien-9-yl] (2E)-5-methylhexa-2,4-dienoate

C24H27NO4 — CID 166897422

IUPAC[(1R,6R,14S,15R)-14-ethyl-2-methyl-5-oxo-7-oxa-2-azapentacyclo[10.3.1.03,15.06,14.08,13]hexadeca-8,10,12-trien-9-yl] (2E)-5-methylhexa-2,4-dienoate
SMILESCC[C@]12c3c4ccc(OC(=O)/C=C/C=C(C)C)c3O[C@H]1C(=O)CC1[C@H]2[C@@H](C4)N1C
InChIInChI=1S/C24H27NO4/c1-5-24-20-14-9-10-18(28-19(27)8-6-7-13(2)3)22(20)29-23(24)17(26)12-16-21(24)15(11-14)25(16)4/h6-10,15-16,21,23H,5,11-12H2,1-4H3/b8-6+/t15-,16?,21-,23+,24-/m1/s1
InChIKeyRMAAJWVPOGIRNF-MMZMPVSOSA-N
MW393.48 g/mol
LogP3.35
Rot. Bonds4

About [(1R,6R,14S,15R)-14-ethyl-2-methyl-5-oxo-7-oxa-2-azapentacyclo[10.3.1.03,15.06,14.08,13]hexadeca-8,10,12-trien-9-yl] (2E)-5-methylhexa-2,4-dienoate

[(1R,6R,14S,15R)-14-ethyl-2-methyl-5-oxo-7-oxa-2-azapentacyclo[10.3.1.03,15.06,14.08,13]hexadeca-8,10,12-trien-9-yl] (2E)-5-methylhexa-2,4-dienoate (PubChem CID 166897422) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is [(1R,6R,14S,15R)-14-ethyl-2-methyl-5-oxo-7-oxa-2-azapentacyclo[10.3.1.03,15.06,14.08,13]hexadeca-8,10,12-trien-9-yl] (2E)-5-methylhexa-2,4-dienoate.

Molecular Properties

Compound Name[(1R,6R,14S,15R)-14-ethyl-2-methyl-5-oxo-7-oxa-2-azapentacyclo[10.3.1.03,15.06,14.08,13]hexadeca-8,10,12-trien-9-yl] (2E)-5-methylhexa-2,4-dienoate
PubChem CID166897422
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name[(1R,6R,14S,15R)-14-ethyl-2-methyl-5-oxo-7-oxa-2-azapentacyclo[10.3.1.03,15.06,14.08,13]hexadeca-8,10,12-trien-9-yl] (2E)-5-methylhexa-2,4-dienoate
SMILESCC[C@]12c3c4ccc(OC(=O)/C=C/C=C(C)C)c3O[C@H]1C(=O)CC1[C@H]2[C@@H](C4)N1C
InChIInChI=1S/C24H27NO4/c1-5-24-20-14-9-10-18(28-19(27)8-6-7-13(2)3)22(20)29-23(24)17(26)12-16-21(24)15(11-14)25(16)4/h6-10,15-16,21,23H,5,11-12H2,1-4H3/b8-6+/t15-,16?,21-,23+,24-/m1/s1
InChIKeyRMAAJWVPOGIRNF-MMZMPVSOSA-N
XLogP3.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1R,6R,14S,15R)-14-ethyl-2-methyl-5-oxo-7-oxa-2-azapentacyclo[10.3.1.03,15.06,14.08,13]hexadeca-8,10,12-trien-9-yl] (2E)-5-methylhexa-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,6R,14S,15R)-14-ethyl-2-methyl-5-oxo-7-oxa-2-azapentacyclo[10.3.1.03,15.06,14.08,13]hexadeca-8,10,12-trien-9-yl] (2E)-5-methylhexa-2,4-dienoate?
The IUPAC name of [(1R,6R,14S,15R)-14-ethyl-2-methyl-5-oxo-7-oxa-2-azapentacyclo[10.3.1.03,15.06,14.08,13]hexadeca-8,10,12-trien-9-yl] (2E)-5-methylhexa-2,4-dienoate (CID 166897422) is [(1R,6R,14S,15R)-14-ethyl-2-methyl-5-oxo-7-oxa-2-azapentacyclo[10.3.1.03,15.06,14.08,13]hexadeca-8,10,12-trien-9-yl] (2E)-5-methylhexa-2,4-dienoate.
What is the SMILES notation for [(1R,6R,14S,15R)-14-ethyl-2-methyl-5-oxo-7-oxa-2-azapentacyclo[10.3.1.03,15.06,14.08,13]hexadeca-8,10,12-trien-9-yl] (2E)-5-methylhexa-2,4-dienoate?
The canonical SMILES for [(1R,6R,14S,15R)-14-ethyl-2-methyl-5-oxo-7-oxa-2-azapentacyclo[10.3.1.03,15.06,14.08,13]hexadeca-8,10,12-trien-9-yl] (2E)-5-methylhexa-2,4-dienoate is CC[C@]12c3c4ccc(OC(=O)/C=C/C=C(C)C)c3O[C@H]1C(=O)CC1[C@H]2[C@@H](C4)N1C.
What is the InChIKey of [(1R,6R,14S,15R)-14-ethyl-2-methyl-5-oxo-7-oxa-2-azapentacyclo[10.3.1.03,15.06,14.08,13]hexadeca-8,10,12-trien-9-yl] (2E)-5-methylhexa-2,4-dienoate?
The InChIKey is RMAAJWVPOGIRNF-MMZMPVSOSA-N. The full InChI is InChI=1S/C24H27NO4/c1-5-24-20-14-9-10-18(28-19(27)8-6-7-13(2)3)22(20)29-23(24)17(26)12-16-21(24)15(11-14)25(16)4/h6-10,15-16,21,23H,5,11-12H2,1-4H3/b8-6+/t15-,16?,21-,23+,24-/m1/s1.
What are the key properties of [(1R,6R,14S,15R)-14-ethyl-2-methyl-5-oxo-7-oxa-2-azapentacyclo[10.3.1.03,15.06,14.08,13]hexadeca-8,10,12-trien-9-yl] (2E)-5-methylhexa-2,4-dienoate?
[(1R,6R,14S,15R)-14-ethyl-2-methyl-5-oxo-7-oxa-2-azapentacyclo[10.3.1.03,15.06,14.08,13]hexadeca-8,10,12-trien-9-yl] (2E)-5-methylhexa-2,4-dienoate has a molecular weight of 393.48 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R,14S,15R)-14-ethyl-2-methyl-5-oxo-7-oxa-2-azapentacyclo[10.3.1.03,15.06,14.08,13]hexadeca-8,10,12-trien-9-yl] (2E)-5-methylhexa-2,4-dienoate is sourced from PubChem (CID 166897422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).