[(2R,3R,4aR,5S)-4a,5-dimethyl-1-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate

C20H28O3 — CID 162846031

IUPAC[(2R,3R,4aR,5S)-4a,5-dimethyl-1-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
SMILESC=C(C)[C@H]1C[C@@]2(C)C(=CCC[C@@H]2C)C(=O)[C@@H]1OC(=O)/C(C)=C\C
InChIInChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-15(12(2)3)11-20(6)14(5)9-8-10-16(20)17(18)21/h7,10,14-15,18H,2,8-9,11H2,1,3-6H3/b13-7-/t14-,15+,18+,20+/m0/s1
InChIKeyURHAAYWLHUIMAD-VZFJYUAASA-N
MW316.44 g/mol
LogP4.39
Rot. Bonds3

About [(2R,3R,4aR,5S)-4a,5-dimethyl-1-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate

[(2R,3R,4aR,5S)-4a,5-dimethyl-1-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162846031) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is [(2R,3R,4aR,5S)-4a,5-dimethyl-1-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2R,3R,4aR,5S)-4a,5-dimethyl-1-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
PubChem CID162846031
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name[(2R,3R,4aR,5S)-4a,5-dimethyl-1-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
SMILESC=C(C)[C@H]1C[C@@]2(C)C(=CCC[C@@H]2C)C(=O)[C@@H]1OC(=O)/C(C)=C\C
InChIInChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-15(12(2)3)11-20(6)14(5)9-8-10-16(20)17(18)21/h7,10,14-15,18H,2,8-9,11H2,1,3-6H3/b13-7-/t14-,15+,18+,20+/m0/s1
InChIKeyURHAAYWLHUIMAD-VZFJYUAASA-N
XLogP4.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R,3R,4aR,5S)-4a,5-dimethyl-1-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate 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 [(2R,3R,4aR,5S)-4a,5-dimethyl-1-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(2R,3R,4aR,5S)-4a,5-dimethyl-1-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate (CID 162846031) is [(2R,3R,4aR,5S)-4a,5-dimethyl-1-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(2R,3R,4aR,5S)-4a,5-dimethyl-1-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(2R,3R,4aR,5S)-4a,5-dimethyl-1-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate is C=C(C)[C@H]1C[C@@]2(C)C(=CCC[C@@H]2C)C(=O)[C@@H]1OC(=O)/C(C)=C\C.
What is the InChIKey of [(2R,3R,4aR,5S)-4a,5-dimethyl-1-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is URHAAYWLHUIMAD-VZFJYUAASA-N. The full InChI is InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-15(12(2)3)11-20(6)14(5)9-8-10-16(20)17(18)21/h7,10,14-15,18H,2,8-9,11H2,1,3-6H3/b13-7-/t14-,15+,18+,20+/m0/s1.
What are the key properties of [(2R,3R,4aR,5S)-4a,5-dimethyl-1-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate?
[(2R,3R,4aR,5S)-4a,5-dimethyl-1-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 316.44 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4aR,5S)-4a,5-dimethyl-1-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162846031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).