[(1R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate

C20H28O4 — CID 5320505

IUPAC[(1R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC1CCC2=CC(=O)C(C(C)(C)O)=C[C@]2(C)[C@H]1C
InChIInChI=1S/C20H28O4/c1-7-12(2)18(22)24-17-9-8-14-10-16(21)15(19(4,5)23)11-20(14,6)13(17)3/h7,10-11,13,17,23H,8-9H2,1-6H3/b12-7-/t13-,17?,20+/m0/s1
InChIKeyITHGBLBTVGSKLJ-RGZXBJDZSA-N
MW332.44 g/mol
LogP3.51
Rot. Bonds3

About [(1R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate

[(1R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate (PubChem CID 5320505) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(1R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
PubChem CID5320505
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name[(1R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC1CCC2=CC(=O)C(C(C)(C)O)=C[C@]2(C)[C@H]1C
InChIInChI=1S/C20H28O4/c1-7-12(2)18(22)24-17-9-8-14-10-16(21)15(19(4,5)23)11-20(14,6)13(17)3/h7,10-11,13,17,23H,8-9H2,1-6H3/b12-7-/t13-,17?,20+/m0/s1
InChIKeyITHGBLBTVGSKLJ-RGZXBJDZSA-N
XLogP3.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate (CID 5320505) is [(1R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC1CCC2=CC(=O)C(C(C)(C)O)=C[C@]2(C)[C@H]1C.
What is the InChIKey of [(1R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is ITHGBLBTVGSKLJ-RGZXBJDZSA-N. The full InChI is InChI=1S/C20H28O4/c1-7-12(2)18(22)24-17-9-8-14-10-16(21)15(19(4,5)23)11-20(14,6)13(17)3/h7,10-11,13,17,23H,8-9H2,1-6H3/b12-7-/t13-,17?,20+/m0/s1.
What are the key properties of [(1R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate?
[(1R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 332.44 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 5320505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).