methyl (1S,4S,8R,10S,11E,14S)-11-[(4-acetyloxyphenyl)methylidene]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate

C22H18O8 — CID 23625550

IUPACmethyl (1S,4S,8R,10S,11E,14S)-11-[(4-acetyloxyphenyl)methylidene]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate
SMILESCOC(=O)C1=CO[C@@H]2O[C@H]3/C(=C\c4ccc(OC(C)=O)cc4)C(=O)O[C@]34C=C[C@H]1[C@H]24
InChIInChI=1S/C22H18O8/c1-11(23)28-13-5-3-12(4-6-13)9-15-18-22(30-20(15)25)8-7-14-16(19(24)26-2)10-27-21(29-18)17(14)22/h3-10,14,17-18,21H,1-2H3/b15-9+/t14-,17-,18+,21-,22+/m1/s1
InChIKeyTXIYCTDKGVURRS-BDRRLFJXSA-N
MW410.38 g/mol
LogP1.91
Rot. Bonds3

About methyl (1S,4S,8R,10S,11E,14S)-11-[(4-acetyloxyphenyl)methylidene]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate

methyl (1S,4S,8R,10S,11E,14S)-11-[(4-acetyloxyphenyl)methylidene]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate (PubChem CID 23625550) has the molecular formula C22H18O8 and a molecular weight of 410.38 g/mol. Its IUPAC name is methyl (1S,4S,8R,10S,11E,14S)-11-[(4-acetyloxyphenyl)methylidene]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,8R,10S,11E,14S)-11-[(4-acetyloxyphenyl)methylidene]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate
PubChem CID23625550
Molecular FormulaC22H18O8
Molecular Weight410.38 g/mol
Exact Mass410.10
IUPAC Namemethyl (1S,4S,8R,10S,11E,14S)-11-[(4-acetyloxyphenyl)methylidene]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate
SMILESCOC(=O)C1=CO[C@@H]2O[C@H]3/C(=C\c4ccc(OC(C)=O)cc4)C(=O)O[C@]34C=C[C@H]1[C@H]24
InChIInChI=1S/C22H18O8/c1-11(23)28-13-5-3-12(4-6-13)9-15-18-22(30-20(15)25)8-7-14-16(19(24)26-2)10-27-21(29-18)17(14)22/h3-10,14,17-18,21H,1-2H3/b15-9+/t14-,17-,18+,21-,22+/m1/s1
InChIKeyTXIYCTDKGVURRS-BDRRLFJXSA-N
XLogP1.91
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1S,4S,8R,10S,11E,14S)-11-[(4-acetyloxyphenyl)methylidene]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,8R,10S,11E,14S)-11-[(4-acetyloxyphenyl)methylidene]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate?
The IUPAC name of methyl (1S,4S,8R,10S,11E,14S)-11-[(4-acetyloxyphenyl)methylidene]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate (CID 23625550) is methyl (1S,4S,8R,10S,11E,14S)-11-[(4-acetyloxyphenyl)methylidene]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate.
What is the SMILES notation for methyl (1S,4S,8R,10S,11E,14S)-11-[(4-acetyloxyphenyl)methylidene]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate?
The canonical SMILES for methyl (1S,4S,8R,10S,11E,14S)-11-[(4-acetyloxyphenyl)methylidene]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate is COC(=O)C1=CO[C@@H]2O[C@H]3/C(=C\c4ccc(OC(C)=O)cc4)C(=O)O[C@]34C=C[C@H]1[C@H]24.
What is the InChIKey of methyl (1S,4S,8R,10S,11E,14S)-11-[(4-acetyloxyphenyl)methylidene]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate?
The InChIKey is TXIYCTDKGVURRS-BDRRLFJXSA-N. The full InChI is InChI=1S/C22H18O8/c1-11(23)28-13-5-3-12(4-6-13)9-15-18-22(30-20(15)25)8-7-14-16(19(24)26-2)10-27-21(29-18)17(14)22/h3-10,14,17-18,21H,1-2H3/b15-9+/t14-,17-,18+,21-,22+/m1/s1.
What are the key properties of methyl (1S,4S,8R,10S,11E,14S)-11-[(4-acetyloxyphenyl)methylidene]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate?
methyl (1S,4S,8R,10S,11E,14S)-11-[(4-acetyloxyphenyl)methylidene]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate has a molecular weight of 410.38 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,8R,10S,11E,14S)-11-[(4-acetyloxyphenyl)methylidene]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate is sourced from PubChem (CID 23625550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).