3-[[(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one

C19H28O3 — CID 155522748

IUPAC3-[[(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one
SMILESCc1oc(=O)c(C[C@H]2CCC[C@H]3CCCC[C@@]32C)c(O)c1C
InChIInChI=1S/C19H28O3/c1-12-13(2)22-18(21)16(17(12)20)11-15-9-6-8-14-7-4-5-10-19(14,15)3/h14-15,20H,4-11H2,1-3H3/t14-,15-,19+/m1/s1
InChIKeyBVEWGMNJPSOELZ-CLCXKQKWSA-N
MW304.43 g/mol
LogP4.50
Rot. Bonds2

About 3-[[(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one

3-[[(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one (PubChem CID 155522748) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 3-[[(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one.

Molecular Properties

Compound Name3-[[(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one
PubChem CID155522748
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name3-[[(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one
SMILESCc1oc(=O)c(C[C@H]2CCC[C@H]3CCCC[C@@]32C)c(O)c1C
InChIInChI=1S/C19H28O3/c1-12-13(2)22-18(21)16(17(12)20)11-15-9-6-8-14-7-4-5-10-19(14,15)3/h14-15,20H,4-11H2,1-3H3/t14-,15-,19+/m1/s1
InChIKeyBVEWGMNJPSOELZ-CLCXKQKWSA-N
XLogP4.50
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one?
The IUPAC name of 3-[[(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one (CID 155522748) is 3-[[(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one.
What is the SMILES notation for 3-[[(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one?
The canonical SMILES for 3-[[(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one is Cc1oc(=O)c(C[C@H]2CCC[C@H]3CCCC[C@@]32C)c(O)c1C.
What is the InChIKey of 3-[[(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one?
The InChIKey is BVEWGMNJPSOELZ-CLCXKQKWSA-N. The full InChI is InChI=1S/C19H28O3/c1-12-13(2)22-18(21)16(17(12)20)11-15-9-6-8-14-7-4-5-10-19(14,15)3/h14-15,20H,4-11H2,1-3H3/t14-,15-,19+/m1/s1.
What are the key properties of 3-[[(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one?
3-[[(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one has a molecular weight of 304.43 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one is sourced from PubChem (CID 155522748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).