[(1S,2S,8aS)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-2-methylbut-2-enoate

C20H28O3 — CID 162956301

IUPAC[(1S,2S,8aS)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1CC(C)=C2CC(=O)C(C)=C[C@H]2[C@@H]1C(C)C
InChIInChI=1S/C20H28O3/c1-7-12(4)20(22)23-18-9-13(5)15-10-17(21)14(6)8-16(15)19(18)11(2)3/h7-8,11,16,18-19H,9-10H2,1-6H3/b12-7+/t16-,18+,19+/m1/s1
InChIKeyKSNCJWJBHSJBQD-ISNOIZGUSA-N
MW316.44 g/mol
LogP4.39
Rot. Bonds3

About [(1S,2S,8aS)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-2-methylbut-2-enoate

[(1S,2S,8aS)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-2-methylbut-2-enoate (PubChem CID 162956301) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is [(1S,2S,8aS)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2S,8aS)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-2-methylbut-2-enoate
PubChem CID162956301
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name[(1S,2S,8aS)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1CC(C)=C2CC(=O)C(C)=C[C@H]2[C@@H]1C(C)C
InChIInChI=1S/C20H28O3/c1-7-12(4)20(22)23-18-9-13(5)15-10-17(21)14(6)8-16(15)19(18)11(2)3/h7-8,11,16,18-19H,9-10H2,1-6H3/b12-7+/t16-,18+,19+/m1/s1
InChIKeyKSNCJWJBHSJBQD-ISNOIZGUSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,8aS)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1S,2S,8aS)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-2-methylbut-2-enoate (CID 162956301) is [(1S,2S,8aS)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,2S,8aS)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,2S,8aS)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@H]1CC(C)=C2CC(=O)C(C)=C[C@H]2[C@@H]1C(C)C.
What is the InChIKey of [(1S,2S,8aS)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-2-methylbut-2-enoate?
The InChIKey is KSNCJWJBHSJBQD-ISNOIZGUSA-N. The full InChI is InChI=1S/C20H28O3/c1-7-12(4)20(22)23-18-9-13(5)15-10-17(21)14(6)8-16(15)19(18)11(2)3/h7-8,11,16,18-19H,9-10H2,1-6H3/b12-7+/t16-,18+,19+/m1/s1.
What are the key properties of [(1S,2S,8aS)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-2-methylbut-2-enoate?
[(1S,2S,8aS)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-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 [(1S,2S,8aS)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 162956301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).