[(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (Z)-2-methylbut-2-enoate

C19H26O5 — CID 171120023

IUPAC[(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C/C(C)=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C19H26O5/c1-5-12(3)18(21)22-14-9-11(2)7-6-8-19(4)17(24-19)16-13(14)10-15(20)23-16/h5,7,13-14,16-17H,6,8-10H2,1-4H3/b11-7+,12-5-/t13-,14-,16+,17+,19-/m1/s1
InChIKeyCODMUMKJOKJZTO-DMXBOIKWSA-N
MW334.41 g/mol
LogP3.08
Rot. Bonds2

About [(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (Z)-2-methylbut-2-enoate

[(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (Z)-2-methylbut-2-enoate (PubChem CID 171120023) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is [(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (Z)-2-methylbut-2-enoate
PubChem CID171120023
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name[(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C/C(C)=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C19H26O5/c1-5-12(3)18(21)22-14-9-11(2)7-6-8-19(4)17(24-19)16-13(14)10-15(20)23-16/h5,7,13-14,16-17H,6,8-10H2,1-4H3/b11-7+,12-5-/t13-,14-,16+,17+,19-/m1/s1
InChIKeyCODMUMKJOKJZTO-DMXBOIKWSA-N
XLogP3.08
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (Z)-2-methylbut-2-enoate (CID 171120023) is [(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1C/C(C)=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C[C@@H]21.
What is the InChIKey of [(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is CODMUMKJOKJZTO-DMXBOIKWSA-N. The full InChI is InChI=1S/C19H26O5/c1-5-12(3)18(21)22-14-9-11(2)7-6-8-19(4)17(24-19)16-13(14)10-15(20)23-16/h5,7,13-14,16-17H,6,8-10H2,1-4H3/b11-7+,12-5-/t13-,14-,16+,17+,19-/m1/s1.
What are the key properties of [(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (Z)-2-methylbut-2-enoate?
[(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 334.41 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 171120023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).