[(1S)-10-ethyl-1,2,3-trimethyl-5-oxo-4-oxatricyclo[6.2.1.03,9]undecan-2-yl] 2-(2-oxobut-3-enoxy)acetate

C21H30O6 — CID 163603785

IUPAC[(1S)-10-ethyl-1,2,3-trimethyl-5-oxo-4-oxatricyclo[6.2.1.03,9]undecan-2-yl] 2-(2-oxobut-3-enoxy)acetate
SMILESC=CC(=O)COCC(=O)OC1(C)C2(C)CC3CCC(=O)OC1(C)C3C2CC
InChIInChI=1S/C21H30O6/c1-6-14(22)11-25-12-17(24)27-21(5)19(3)10-13-8-9-16(23)26-20(21,4)18(13)15(19)7-2/h6,13,15,18H,1,7-12H2,2-5H3
InChIKeyGZZYCSDAYIQYRO-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.84
Rot. Bonds7

About [(1S)-10-ethyl-1,2,3-trimethyl-5-oxo-4-oxatricyclo[6.2.1.03,9]undecan-2-yl] 2-(2-oxobut-3-enoxy)acetate

[(1S)-10-ethyl-1,2,3-trimethyl-5-oxo-4-oxatricyclo[6.2.1.03,9]undecan-2-yl] 2-(2-oxobut-3-enoxy)acetate (PubChem CID 163603785) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is [(1S)-10-ethyl-1,2,3-trimethyl-5-oxo-4-oxatricyclo[6.2.1.03,9]undecan-2-yl] 2-(2-oxobut-3-enoxy)acetate.

Molecular Properties

Compound Name[(1S)-10-ethyl-1,2,3-trimethyl-5-oxo-4-oxatricyclo[6.2.1.03,9]undecan-2-yl] 2-(2-oxobut-3-enoxy)acetate
PubChem CID163603785
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name[(1S)-10-ethyl-1,2,3-trimethyl-5-oxo-4-oxatricyclo[6.2.1.03,9]undecan-2-yl] 2-(2-oxobut-3-enoxy)acetate
SMILESC=CC(=O)COCC(=O)OC1(C)C2(C)CC3CCC(=O)OC1(C)C3C2CC
InChIInChI=1S/C21H30O6/c1-6-14(22)11-25-12-17(24)27-21(5)19(3)10-13-8-9-16(23)26-20(21,4)18(13)15(19)7-2/h6,13,15,18H,1,7-12H2,2-5H3
InChIKeyGZZYCSDAYIQYRO-UHFFFAOYSA-N
XLogP2.84
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S)-10-ethyl-1,2,3-trimethyl-5-oxo-4-oxatricyclo[6.2.1.03,9]undecan-2-yl] 2-(2-oxobut-3-enoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S)-10-ethyl-1,2,3-trimethyl-5-oxo-4-oxatricyclo[6.2.1.03,9]undecan-2-yl] 2-(2-oxobut-3-enoxy)acetate?
The IUPAC name of [(1S)-10-ethyl-1,2,3-trimethyl-5-oxo-4-oxatricyclo[6.2.1.03,9]undecan-2-yl] 2-(2-oxobut-3-enoxy)acetate (CID 163603785) is [(1S)-10-ethyl-1,2,3-trimethyl-5-oxo-4-oxatricyclo[6.2.1.03,9]undecan-2-yl] 2-(2-oxobut-3-enoxy)acetate.
What is the SMILES notation for [(1S)-10-ethyl-1,2,3-trimethyl-5-oxo-4-oxatricyclo[6.2.1.03,9]undecan-2-yl] 2-(2-oxobut-3-enoxy)acetate?
The canonical SMILES for [(1S)-10-ethyl-1,2,3-trimethyl-5-oxo-4-oxatricyclo[6.2.1.03,9]undecan-2-yl] 2-(2-oxobut-3-enoxy)acetate is C=CC(=O)COCC(=O)OC1(C)C2(C)CC3CCC(=O)OC1(C)C3C2CC.
What is the InChIKey of [(1S)-10-ethyl-1,2,3-trimethyl-5-oxo-4-oxatricyclo[6.2.1.03,9]undecan-2-yl] 2-(2-oxobut-3-enoxy)acetate?
The InChIKey is GZZYCSDAYIQYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6/c1-6-14(22)11-25-12-17(24)27-21(5)19(3)10-13-8-9-16(23)26-20(21,4)18(13)15(19)7-2/h6,13,15,18H,1,7-12H2,2-5H3.
What are the key properties of [(1S)-10-ethyl-1,2,3-trimethyl-5-oxo-4-oxatricyclo[6.2.1.03,9]undecan-2-yl] 2-(2-oxobut-3-enoxy)acetate?
[(1S)-10-ethyl-1,2,3-trimethyl-5-oxo-4-oxatricyclo[6.2.1.03,9]undecan-2-yl] 2-(2-oxobut-3-enoxy)acetate has a molecular weight of 378.47 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-10-ethyl-1,2,3-trimethyl-5-oxo-4-oxatricyclo[6.2.1.03,9]undecan-2-yl] 2-(2-oxobut-3-enoxy)acetate is sourced from PubChem (CID 163603785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).