[(1R,3R,5R,6S,10R,11S)-14-ethoxy-3-methyl-9-methylidene-8-oxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate

C21H26O7 — CID 44575845

IUPAC[(1R,3R,5R,6S,10R,11S)-14-ethoxy-3-methyl-9-methylidene-8-oxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1CC2=C[C@@H](C[C@@]3(C)O[C@@H]3[C@H]3OC(=O)C(=C)[C@@H]31)OC2OCC
InChIInChI=1S/C21H26O7/c1-6-24-20-12-7-13(25-20)9-21(5)17(28-21)16-15(11(4)19(23)27-16)14(8-12)26-18(22)10(2)3/h7,13-17,20H,2,4,6,8-9H2,1,3,5H3/t13-,14-,15+,16-,17+,20?,21+/m0/s1
InChIKeyISTMZKUQIYPSSB-URNOSNCASA-N
MW390.43 g/mol
LogP2.21
Rot. Bonds4

About [(1R,3R,5R,6S,10R,11S)-14-ethoxy-3-methyl-9-methylidene-8-oxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate

[(1R,3R,5R,6S,10R,11S)-14-ethoxy-3-methyl-9-methylidene-8-oxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate (PubChem CID 44575845) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is [(1R,3R,5R,6S,10R,11S)-14-ethoxy-3-methyl-9-methylidene-8-oxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1R,3R,5R,6S,10R,11S)-14-ethoxy-3-methyl-9-methylidene-8-oxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate
PubChem CID44575845
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name[(1R,3R,5R,6S,10R,11S)-14-ethoxy-3-methyl-9-methylidene-8-oxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1CC2=C[C@@H](C[C@@]3(C)O[C@@H]3[C@H]3OC(=O)C(=C)[C@@H]31)OC2OCC
InChIInChI=1S/C21H26O7/c1-6-24-20-12-7-13(25-20)9-21(5)17(28-21)16-15(11(4)19(23)27-16)14(8-12)26-18(22)10(2)3/h7,13-17,20H,2,4,6,8-9H2,1,3,5H3/t13-,14-,15+,16-,17+,20?,21+/m0/s1
InChIKeyISTMZKUQIYPSSB-URNOSNCASA-N
XLogP2.21
TPSA83.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,3R,5R,6S,10R,11S)-14-ethoxy-3-methyl-9-methylidene-8-oxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5R,6S,10R,11S)-14-ethoxy-3-methyl-9-methylidene-8-oxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate?
The IUPAC name of [(1R,3R,5R,6S,10R,11S)-14-ethoxy-3-methyl-9-methylidene-8-oxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate (CID 44575845) is [(1R,3R,5R,6S,10R,11S)-14-ethoxy-3-methyl-9-methylidene-8-oxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(1R,3R,5R,6S,10R,11S)-14-ethoxy-3-methyl-9-methylidene-8-oxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(1R,3R,5R,6S,10R,11S)-14-ethoxy-3-methyl-9-methylidene-8-oxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1CC2=C[C@@H](C[C@@]3(C)O[C@@H]3[C@H]3OC(=O)C(=C)[C@@H]31)OC2OCC.
What is the InChIKey of [(1R,3R,5R,6S,10R,11S)-14-ethoxy-3-methyl-9-methylidene-8-oxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate?
The InChIKey is ISTMZKUQIYPSSB-URNOSNCASA-N. The full InChI is InChI=1S/C21H26O7/c1-6-24-20-12-7-13(25-20)9-21(5)17(28-21)16-15(11(4)19(23)27-16)14(8-12)26-18(22)10(2)3/h7,13-17,20H,2,4,6,8-9H2,1,3,5H3/t13-,14-,15+,16-,17+,20?,21+/m0/s1.
What are the key properties of [(1R,3R,5R,6S,10R,11S)-14-ethoxy-3-methyl-9-methylidene-8-oxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate?
[(1R,3R,5R,6S,10R,11S)-14-ethoxy-3-methyl-9-methylidene-8-oxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate has a molecular weight of 390.43 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5R,6S,10R,11S)-14-ethoxy-3-methyl-9-methylidene-8-oxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 44575845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).