(E)-4-[(9E)-16-methoxy-6-(methoxymethoxy)-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoyl azide

C23H29N3O6 — CID 89257973

IUPAC(E)-4-[(9E)-16-methoxy-6-(methoxymethoxy)-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoyl azide
SMILESCOCOC1CC(C/C=C/C(=O)N=[N+]=[N-])OC(=O)c2c(cccc2OC)C/C=C/CC1C
InChIInChI=1S/C23H29N3O6/c1-16-8-4-5-9-17-10-6-12-19(30-3)22(17)23(28)32-18(14-20(16)31-15-29-2)11-7-13-21(27)25-26-24/h4-7,10,12-13,16,18,20H,8-9,11,14-15H2,1-3H3/b5-4+,13-7+
InChIKeyXJSVGLDAHOKCDD-XLLULMRDSA-N
MW443.50 g/mol
LogP4.52
Rot. Bonds7

About (E)-4-[(9E)-16-methoxy-6-(methoxymethoxy)-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoyl azide

(E)-4-[(9E)-16-methoxy-6-(methoxymethoxy)-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoyl azide (PubChem CID 89257973) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is (E)-4-[(9E)-16-methoxy-6-(methoxymethoxy)-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoyl azide.

Molecular Properties

Compound Name(E)-4-[(9E)-16-methoxy-6-(methoxymethoxy)-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoyl azide
PubChem CID89257973
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Name(E)-4-[(9E)-16-methoxy-6-(methoxymethoxy)-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoyl azide
SMILESCOCOC1CC(C/C=C/C(=O)N=[N+]=[N-])OC(=O)c2c(cccc2OC)C/C=C/CC1C
InChIInChI=1S/C23H29N3O6/c1-16-8-4-5-9-17-10-6-12-19(30-3)22(17)23(28)32-18(14-20(16)31-15-29-2)11-7-13-21(27)25-26-24/h4-7,10,12-13,16,18,20H,8-9,11,14-15H2,1-3H3/b5-4+,13-7+
InChIKeyXJSVGLDAHOKCDD-XLLULMRDSA-N
XLogP4.52
TPSA119.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(9E)-16-methoxy-6-(methoxymethoxy)-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoyl azide?
The IUPAC name of (E)-4-[(9E)-16-methoxy-6-(methoxymethoxy)-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoyl azide (CID 89257973) is (E)-4-[(9E)-16-methoxy-6-(methoxymethoxy)-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoyl azide.
What is the SMILES notation for (E)-4-[(9E)-16-methoxy-6-(methoxymethoxy)-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoyl azide?
The canonical SMILES for (E)-4-[(9E)-16-methoxy-6-(methoxymethoxy)-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoyl azide is COCOC1CC(C/C=C/C(=O)N=[N+]=[N-])OC(=O)c2c(cccc2OC)C/C=C/CC1C.
What is the InChIKey of (E)-4-[(9E)-16-methoxy-6-(methoxymethoxy)-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoyl azide?
The InChIKey is XJSVGLDAHOKCDD-XLLULMRDSA-N. The full InChI is InChI=1S/C23H29N3O6/c1-16-8-4-5-9-17-10-6-12-19(30-3)22(17)23(28)32-18(14-20(16)31-15-29-2)11-7-13-21(27)25-26-24/h4-7,10,12-13,16,18,20H,8-9,11,14-15H2,1-3H3/b5-4+,13-7+.
What are the key properties of (E)-4-[(9E)-16-methoxy-6-(methoxymethoxy)-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoyl azide?
(E)-4-[(9E)-16-methoxy-6-(methoxymethoxy)-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoyl azide has a molecular weight of 443.50 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(9E)-16-methoxy-6-(methoxymethoxy)-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoyl azide is sourced from PubChem (CID 89257973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).