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

C20H22O7 — CID 162676948

IUPAC[(1S,3R,5S,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\C)CC1=C[C@H](C[C@@]3(C)O[C@@H]23)OC1=O
InChIInChI=1S/C20H22O7/c1-5-9(2)17(21)25-13-7-11-6-12(24-19(11)23)8-20(4)16(27-20)15-14(13)10(3)18(22)26-15/h5-6,12-16H,3,7-8H2,1-2,4H3/b9-5-/t12-,13+,14-,15+,16+,20-/m1/s1
InChIKeyQXRZYYIOSHQUKY-CUJLFFNASA-N
MW374.39 g/mol
LogP1.77
Rot. Bonds2

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

[(1S,3R,5S,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162676948) has the molecular formula C20H22O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is [(1S,3R,5S,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,3R,5S,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] (Z)-2-methylbut-2-enoate
PubChem CID162676948
Molecular FormulaC20H22O7
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name[(1S,3R,5S,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\C)CC1=C[C@H](C[C@@]3(C)O[C@@H]23)OC1=O
InChIInChI=1S/C20H22O7/c1-5-9(2)17(21)25-13-7-11-6-12(24-19(11)23)8-20(4)16(27-20)15-14(13)10(3)18(22)26-15/h5-6,12-16H,3,7-8H2,1-2,4H3/b9-5-/t12-,13+,14-,15+,16+,20-/m1/s1
InChIKeyQXRZYYIOSHQUKY-CUJLFFNASA-N
XLogP1.77
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5S,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,3R,5S,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] (Z)-2-methylbut-2-enoate (CID 162676948) is [(1S,3R,5S,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,3R,5S,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,3R,5S,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] (Z)-2-methylbut-2-enoate is C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\C)CC1=C[C@H](C[C@@]3(C)O[C@@H]23)OC1=O.
What is the InChIKey of [(1S,3R,5S,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is QXRZYYIOSHQUKY-CUJLFFNASA-N. The full InChI is InChI=1S/C20H22O7/c1-5-9(2)17(21)25-13-7-11-6-12(24-19(11)23)8-20(4)16(27-20)15-14(13)10(3)18(22)26-15/h5-6,12-16H,3,7-8H2,1-2,4H3/b9-5-/t12-,13+,14-,15+,16+,20-/m1/s1.
What are the key properties of [(1S,3R,5S,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] (Z)-2-methylbut-2-enoate?
[(1S,3R,5S,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 374.39 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5S,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162676948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).