6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-hydroxypyran-2-one

C16H20O3 — CID 54680921

IUPAC6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-hydroxypyran-2-one
SMILESC[C@@H]1C=C[C@@H]2CCCC[C@H]2[C@@H]1c1cc(O)cc(=O)o1
InChIInChI=1S/C16H20O3/c1-10-6-7-11-4-2-3-5-13(11)16(10)14-8-12(17)9-15(18)19-14/h6-11,13,16-17H,2-5H2,1H3/t10-,11+,13-,16-/m1/s1
InChIKeyUNLJRKZPRUHQKX-DDFXLWFNSA-N
MW260.33 g/mol
LogP3.44
Rot. Bonds1

About 6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-hydroxypyran-2-one

6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-hydroxypyran-2-one (PubChem CID 54680921) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-hydroxypyran-2-one.

Molecular Properties

Compound Name6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-hydroxypyran-2-one
PubChem CID54680921
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-hydroxypyran-2-one
SMILESC[C@@H]1C=C[C@@H]2CCCC[C@H]2[C@@H]1c1cc(O)cc(=O)o1
InChIInChI=1S/C16H20O3/c1-10-6-7-11-4-2-3-5-13(11)16(10)14-8-12(17)9-15(18)19-14/h6-11,13,16-17H,2-5H2,1H3/t10-,11+,13-,16-/m1/s1
InChIKeyUNLJRKZPRUHQKX-DDFXLWFNSA-N
XLogP3.44
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-hydroxypyran-2-one?
The IUPAC name of 6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-hydroxypyran-2-one (CID 54680921) is 6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-hydroxypyran-2-one.
What is the SMILES notation for 6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-hydroxypyran-2-one?
The canonical SMILES for 6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-hydroxypyran-2-one is C[C@@H]1C=C[C@@H]2CCCC[C@H]2[C@@H]1c1cc(O)cc(=O)o1.
What is the InChIKey of 6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-hydroxypyran-2-one?
The InChIKey is UNLJRKZPRUHQKX-DDFXLWFNSA-N. The full InChI is InChI=1S/C16H20O3/c1-10-6-7-11-4-2-3-5-13(11)16(10)14-8-12(17)9-15(18)19-14/h6-11,13,16-17H,2-5H2,1H3/t10-,11+,13-,16-/m1/s1.
What are the key properties of 6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-hydroxypyran-2-one?
6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-hydroxypyran-2-one has a molecular weight of 260.33 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-hydroxypyran-2-one is sourced from PubChem (CID 54680921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).