6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-(dideuteriomethyl)-4-methoxypyran-2-one

C18H24O3 — CID 10517626

IUPAC6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-(dideuteriomethyl)-4-methoxypyran-2-one
SMILES[2H]C([2H])c1c(OC)cc([C@H]2[C@@H]3CCCC[C@H]3C=C[C@H]2C)oc1=O
InChIInChI=1S/C18H24O3/c1-11-8-9-13-6-4-5-7-14(13)17(11)16-10-15(20-3)12(2)18(19)21-16/h8-11,13-14,17H,4-7H2,1-3H3/t11-,13+,14-,17-/m1/s1/i2D2
InChIKeyJGKYBCKWFKUYJN-GWVHOTFISA-N
MW290.40 g/mol
LogP4.05
Rot. Bonds3

About 6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-(dideuteriomethyl)-4-methoxypyran-2-one

6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-(dideuteriomethyl)-4-methoxypyran-2-one (PubChem CID 10517626) has the molecular formula C18H24O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-(dideuteriomethyl)-4-methoxypyran-2-one.

Molecular Properties

Compound Name6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-(dideuteriomethyl)-4-methoxypyran-2-one
PubChem CID10517626
Molecular FormulaC18H24O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-(dideuteriomethyl)-4-methoxypyran-2-one
SMILES[2H]C([2H])c1c(OC)cc([C@H]2[C@@H]3CCCC[C@H]3C=C[C@H]2C)oc1=O
InChIInChI=1S/C18H24O3/c1-11-8-9-13-6-4-5-7-14(13)17(11)16-10-15(20-3)12(2)18(19)21-16/h8-11,13-14,17H,4-7H2,1-3H3/t11-,13+,14-,17-/m1/s1/i2D2
InChIKeyJGKYBCKWFKUYJN-GWVHOTFISA-N
XLogP4.05
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.05
H-Bond Donors ≤ 50
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]-3-(dideuteriomethyl)-4-methoxypyran-2-one?
The IUPAC name of 6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-(dideuteriomethyl)-4-methoxypyran-2-one (CID 10517626) is 6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-(dideuteriomethyl)-4-methoxypyran-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]-3-(dideuteriomethyl)-4-methoxypyran-2-one?
The canonical SMILES for 6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-(dideuteriomethyl)-4-methoxypyran-2-one is [2H]C([2H])c1c(OC)cc([C@H]2[C@@H]3CCCC[C@H]3C=C[C@H]2C)oc1=O.
What is the InChIKey of 6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-(dideuteriomethyl)-4-methoxypyran-2-one?
The InChIKey is JGKYBCKWFKUYJN-GWVHOTFISA-N. The full InChI is InChI=1S/C18H24O3/c1-11-8-9-13-6-4-5-7-14(13)17(11)16-10-15(20-3)12(2)18(19)21-16/h8-11,13-14,17H,4-7H2,1-3H3/t11-,13+,14-,17-/m1/s1/i2D2.
What are the key properties of 6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-(dideuteriomethyl)-4-methoxypyran-2-one?
6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-(dideuteriomethyl)-4-methoxypyran-2-one has a molecular weight of 290.40 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 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]-3-(dideuteriomethyl)-4-methoxypyran-2-one is sourced from PubChem (CID 10517626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).