(5Z)-5-[(1S,4R)-9-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one

C25H29NO6 — CID 46889686

IUPAC(5Z)-5-[(1S,4R)-9-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one
SMILESCOC1=C(C)C(=O)O/C1=C1\OC23OC4CC(C2C1C)N1CCC3C41/C=C/C=C/C=C/CO
InChIInChI=1S/C25H29NO6/c1-14-19-16-13-18-24(10-7-5-4-6-8-12-27)17(9-11-26(16)24)25(19,31-18)32-21(14)22-20(29-3)15(2)23(28)30-22/h4-8,10,14,16-19,27H,9,11-13H2,1-3H3/b5-4+,8-6+,10-7+,22-21-
InChIKeyYLAGUKSDJBZKIZ-AYDJKWLESA-N
MW439.51 g/mol
LogP2.56
Rot. Bonds5

About (5Z)-5-[(1S,4R)-9-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one

(5Z)-5-[(1S,4R)-9-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one (PubChem CID 46889686) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is (5Z)-5-[(1S,4R)-9-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one.

Molecular Properties

Compound Name(5Z)-5-[(1S,4R)-9-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one
PubChem CID46889686
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name(5Z)-5-[(1S,4R)-9-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one
SMILESCOC1=C(C)C(=O)O/C1=C1\OC23OC4CC(C2C1C)N1CCC3C41/C=C/C=C/C=C/CO
InChIInChI=1S/C25H29NO6/c1-14-19-16-13-18-24(10-7-5-4-6-8-12-27)17(9-11-26(16)24)25(19,31-18)32-21(14)22-20(29-3)15(2)23(28)30-22/h4-8,10,14,16-19,27H,9,11-13H2,1-3H3/b5-4+,8-6+,10-7+,22-21-
InChIKeyYLAGUKSDJBZKIZ-AYDJKWLESA-N
XLogP2.56
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5Z)-5-[(1S,4R)-9-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1S,4R)-9-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one?
The IUPAC name of (5Z)-5-[(1S,4R)-9-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one (CID 46889686) is (5Z)-5-[(1S,4R)-9-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one.
What is the SMILES notation for (5Z)-5-[(1S,4R)-9-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one?
The canonical SMILES for (5Z)-5-[(1S,4R)-9-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one is COC1=C(C)C(=O)O/C1=C1\OC23OC4CC(C2C1C)N1CCC3C41/C=C/C=C/C=C/CO.
What is the InChIKey of (5Z)-5-[(1S,4R)-9-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one?
The InChIKey is YLAGUKSDJBZKIZ-AYDJKWLESA-N. The full InChI is InChI=1S/C25H29NO6/c1-14-19-16-13-18-24(10-7-5-4-6-8-12-27)17(9-11-26(16)24)25(19,31-18)32-21(14)22-20(29-3)15(2)23(28)30-22/h4-8,10,14,16-19,27H,9,11-13H2,1-3H3/b5-4+,8-6+,10-7+,22-21-.
What are the key properties of (5Z)-5-[(1S,4R)-9-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one?
(5Z)-5-[(1S,4R)-9-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one has a molecular weight of 439.51 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1S,4R)-9-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one is sourced from PubChem (CID 46889686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).