(4aR,5S,8R,8aS)-5-hydroxy-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one

C11H16O3 — CID 131065434

IUPAC(4aR,5S,8R,8aS)-5-hydroxy-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
SMILESCO[C@@H]1CC[C@H](O)[C@@H]2C=CC(=O)C[C@@H]21
InChIInChI=1S/C11H16O3/c1-14-11-5-4-10(13)8-3-2-7(12)6-9(8)11/h2-3,8-11,13H,4-6H2,1H3/t8-,9+,10+,11-/m1/s1
InChIKeySPQPUEFUEXMCTE-VPOLOUISSA-N
MW196.25 g/mol
LogP0.92
Rot. Bonds1

About (4aR,5S,8R,8aS)-5-hydroxy-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one

(4aR,5S,8R,8aS)-5-hydroxy-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one (PubChem CID 131065434) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (4aR,5S,8R,8aS)-5-hydroxy-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4aR,5S,8R,8aS)-5-hydroxy-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
PubChem CID131065434
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(4aR,5S,8R,8aS)-5-hydroxy-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
SMILESCO[C@@H]1CC[C@H](O)[C@@H]2C=CC(=O)C[C@@H]21
InChIInChI=1S/C11H16O3/c1-14-11-5-4-10(13)8-3-2-7(12)6-9(8)11/h2-3,8-11,13H,4-6H2,1H3/t8-,9+,10+,11-/m1/s1
InChIKeySPQPUEFUEXMCTE-VPOLOUISSA-N
XLogP0.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,8R,8aS)-5-hydroxy-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (4aR,5S,8R,8aS)-5-hydroxy-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one (CID 131065434) is (4aR,5S,8R,8aS)-5-hydroxy-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (4aR,5S,8R,8aS)-5-hydroxy-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (4aR,5S,8R,8aS)-5-hydroxy-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one is CO[C@@H]1CC[C@H](O)[C@@H]2C=CC(=O)C[C@@H]21.
What is the InChIKey of (4aR,5S,8R,8aS)-5-hydroxy-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The InChIKey is SPQPUEFUEXMCTE-VPOLOUISSA-N. The full InChI is InChI=1S/C11H16O3/c1-14-11-5-4-10(13)8-3-2-7(12)6-9(8)11/h2-3,8-11,13H,4-6H2,1H3/t8-,9+,10+,11-/m1/s1.
What are the key properties of (4aR,5S,8R,8aS)-5-hydroxy-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
(4aR,5S,8R,8aS)-5-hydroxy-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one has a molecular weight of 196.25 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,8R,8aS)-5-hydroxy-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 131065434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).