(4aR,5S)-5-hydroxy-1-methyl-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C17H20O2 — CID 118291336

IUPAC(4aR,5S)-5-hydroxy-1-methyl-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=C2CCC[C@H](O)[C@@]2(c2ccccc2)CCC1=O
InChIInChI=1S/C17H20O2/c1-12-14-8-5-9-16(19)17(14,11-10-15(12)18)13-6-3-2-4-7-13/h2-4,6-7,16,19H,5,8-11H2,1H3/t16-,17+/m0/s1
InChIKeyFXRGRHMHFDHHMO-DLBZAZTESA-N
MW256.34 g/mol
LogP3.15
Rot. Bonds1

About (4aR,5S)-5-hydroxy-1-methyl-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

(4aR,5S)-5-hydroxy-1-methyl-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 118291336) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is (4aR,5S)-5-hydroxy-1-methyl-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR,5S)-5-hydroxy-1-methyl-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID118291336
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name(4aR,5S)-5-hydroxy-1-methyl-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=C2CCC[C@H](O)[C@@]2(c2ccccc2)CCC1=O
InChIInChI=1S/C17H20O2/c1-12-14-8-5-9-16(19)17(14,11-10-15(12)18)13-6-3-2-4-7-13/h2-4,6-7,16,19H,5,8-11H2,1H3/t16-,17+/m0/s1
InChIKeyFXRGRHMHFDHHMO-DLBZAZTESA-N
XLogP3.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-5-hydroxy-1-methyl-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aR,5S)-5-hydroxy-1-methyl-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 118291336) is (4aR,5S)-5-hydroxy-1-methyl-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aR,5S)-5-hydroxy-1-methyl-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aR,5S)-5-hydroxy-1-methyl-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is CC1=C2CCC[C@H](O)[C@@]2(c2ccccc2)CCC1=O.
What is the InChIKey of (4aR,5S)-5-hydroxy-1-methyl-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is FXRGRHMHFDHHMO-DLBZAZTESA-N. The full InChI is InChI=1S/C17H20O2/c1-12-14-8-5-9-16(19)17(14,11-10-15(12)18)13-6-3-2-4-7-13/h2-4,6-7,16,19H,5,8-11H2,1H3/t16-,17+/m0/s1.
What are the key properties of (4aR,5S)-5-hydroxy-1-methyl-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4aR,5S)-5-hydroxy-1-methyl-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 256.34 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-5-hydroxy-1-methyl-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 118291336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).