[(1S,3R,7R,9R,10R,13R)-9,13-dimethyl-4-methylidene-5-oxo-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradec-11-en-11-yl] (Z)-2-methylbut-2-enoate

C20H24O5 — CID 164624681

IUPAC[(1S,3R,7R,9R,10R,13R)-9,13-dimethyl-4-methylidene-5-oxo-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradec-11-en-11-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C(OC(=O)/C(C)=C\C)=C[C@@]4(C)O[C@@]34C[C@H]12
InChIInChI=1S/C20H24O5/c1-6-10(2)17(21)24-15-9-19(5)20(25-19)8-13-12(4)18(22)23-14(13)7-11(3)16(15)20/h6,9,11,13-14,16H,4,7-8H2,1-3,5H3/b10-6-/t11-,13-,14-,16-,19-,20+/m1/s1
InChIKeySOVJMRWQLIGEAJ-SKUNVOEYSA-N
MW344.41 g/mol
LogP3.06
Rot. Bonds2

About [(1S,3R,7R,9R,10R,13R)-9,13-dimethyl-4-methylidene-5-oxo-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradec-11-en-11-yl] (Z)-2-methylbut-2-enoate

[(1S,3R,7R,9R,10R,13R)-9,13-dimethyl-4-methylidene-5-oxo-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradec-11-en-11-yl] (Z)-2-methylbut-2-enoate (PubChem CID 164624681) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is [(1S,3R,7R,9R,10R,13R)-9,13-dimethyl-4-methylidene-5-oxo-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradec-11-en-11-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,3R,7R,9R,10R,13R)-9,13-dimethyl-4-methylidene-5-oxo-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradec-11-en-11-yl] (Z)-2-methylbut-2-enoate
PubChem CID164624681
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name[(1S,3R,7R,9R,10R,13R)-9,13-dimethyl-4-methylidene-5-oxo-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradec-11-en-11-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C(OC(=O)/C(C)=C\C)=C[C@@]4(C)O[C@@]34C[C@H]12
InChIInChI=1S/C20H24O5/c1-6-10(2)17(21)24-15-9-19(5)20(25-19)8-13-12(4)18(22)23-14(13)7-11(3)16(15)20/h6,9,11,13-14,16H,4,7-8H2,1-3,5H3/b10-6-/t11-,13-,14-,16-,19-,20+/m1/s1
InChIKeySOVJMRWQLIGEAJ-SKUNVOEYSA-N
XLogP3.06
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,3R,7R,9R,10R,13R)-9,13-dimethyl-4-methylidene-5-oxo-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradec-11-en-11-yl] (Z)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7R,9R,10R,13R)-9,13-dimethyl-4-methylidene-5-oxo-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradec-11-en-11-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,3R,7R,9R,10R,13R)-9,13-dimethyl-4-methylidene-5-oxo-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradec-11-en-11-yl] (Z)-2-methylbut-2-enoate (CID 164624681) is [(1S,3R,7R,9R,10R,13R)-9,13-dimethyl-4-methylidene-5-oxo-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradec-11-en-11-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,3R,7R,9R,10R,13R)-9,13-dimethyl-4-methylidene-5-oxo-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradec-11-en-11-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,3R,7R,9R,10R,13R)-9,13-dimethyl-4-methylidene-5-oxo-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradec-11-en-11-yl] (Z)-2-methylbut-2-enoate is C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C(OC(=O)/C(C)=C\C)=C[C@@]4(C)O[C@@]34C[C@H]12.
What is the InChIKey of [(1S,3R,7R,9R,10R,13R)-9,13-dimethyl-4-methylidene-5-oxo-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradec-11-en-11-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is SOVJMRWQLIGEAJ-SKUNVOEYSA-N. The full InChI is InChI=1S/C20H24O5/c1-6-10(2)17(21)24-15-9-19(5)20(25-19)8-13-12(4)18(22)23-14(13)7-11(3)16(15)20/h6,9,11,13-14,16H,4,7-8H2,1-3,5H3/b10-6-/t11-,13-,14-,16-,19-,20+/m1/s1.
What are the key properties of [(1S,3R,7R,9R,10R,13R)-9,13-dimethyl-4-methylidene-5-oxo-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradec-11-en-11-yl] (Z)-2-methylbut-2-enoate?
[(1S,3R,7R,9R,10R,13R)-9,13-dimethyl-4-methylidene-5-oxo-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradec-11-en-11-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 344.41 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7R,9R,10R,13R)-9,13-dimethyl-4-methylidene-5-oxo-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradec-11-en-11-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 164624681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).