prop-2-enyl (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-enoate

C26H34O7 — CID 89257970

IUPACprop-2-enyl (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-enoate
SMILESC=CCOC(=O)/C=C/CC1CC(OCOC)C(C)C/C=C/Cc2cccc(OC)c2C(=O)O1
InChIInChI=1S/C26H34O7/c1-5-16-31-24(27)15-9-13-21-17-23(32-18-29-3)19(2)10-6-7-11-20-12-8-14-22(30-4)25(20)26(28)33-21/h5-9,12,14-15,19,21,23H,1,10-11,13,16-18H2,2-4H3/b7-6+,15-9+
InChIKeyMLLQAOOPBFZPDK-YSLZEPIFSA-N
MW458.55 g/mol
LogP4.41
Rot. Bonds9

About prop-2-enyl (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-enoate

prop-2-enyl (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-enoate (PubChem CID 89257970) has the molecular formula C26H34O7 and a molecular weight of 458.55 g/mol. Its IUPAC name is prop-2-enyl (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-enoate.

Molecular Properties

Compound Nameprop-2-enyl (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-enoate
PubChem CID89257970
Molecular FormulaC26H34O7
Molecular Weight458.55 g/mol
Exact Mass458.23
IUPAC Nameprop-2-enyl (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-enoate
SMILESC=CCOC(=O)/C=C/CC1CC(OCOC)C(C)C/C=C/Cc2cccc(OC)c2C(=O)O1
InChIInChI=1S/C26H34O7/c1-5-16-31-24(27)15-9-13-21-17-23(32-18-29-3)19(2)10-6-7-11-20-12-8-14-22(30-4)25(20)26(28)33-21/h5-9,12,14-15,19,21,23H,1,10-11,13,16-18H2,2-4H3/b7-6+,15-9+
InChIKeyMLLQAOOPBFZPDK-YSLZEPIFSA-N
XLogP4.41
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (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-enoate?
The IUPAC name of prop-2-enyl (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-enoate (CID 89257970) is prop-2-enyl (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-enoate.
What is the SMILES notation for prop-2-enyl (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-enoate?
The canonical SMILES for prop-2-enyl (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-enoate is C=CCOC(=O)/C=C/CC1CC(OCOC)C(C)C/C=C/Cc2cccc(OC)c2C(=O)O1.
What is the InChIKey of prop-2-enyl (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-enoate?
The InChIKey is MLLQAOOPBFZPDK-YSLZEPIFSA-N. The full InChI is InChI=1S/C26H34O7/c1-5-16-31-24(27)15-9-13-21-17-23(32-18-29-3)19(2)10-6-7-11-20-12-8-14-22(30-4)25(20)26(28)33-21/h5-9,12,14-15,19,21,23H,1,10-11,13,16-18H2,2-4H3/b7-6+,15-9+.
What are the key properties of prop-2-enyl (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-enoate?
prop-2-enyl (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-enoate has a molecular weight of 458.55 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (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-enoate is sourced from PubChem (CID 89257970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).