4a-phenyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one

C16H18O — CID 583150

IUPAC4a-phenyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
SMILESO=C1C=CC2(c3ccccc3)CCCCC2C1
InChIInChI=1S/C16H18O/c17-15-9-11-16(13-6-2-1-3-7-13)10-5-4-8-14(16)12-15/h1-3,6-7,9,11,14H,4-5,8,10,12H2
InChIKeyYORKEPLOWDEWFD-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.64
Rot. Bonds1

About 4a-phenyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one

4a-phenyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one (PubChem CID 583150) has the molecular formula C16H18O and a molecular weight of 226.32 g/mol. Its IUPAC name is 4a-phenyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name4a-phenyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
PubChem CID583150
Molecular FormulaC16H18O
Molecular Weight226.32 g/mol
Exact Mass226.14
IUPAC Name4a-phenyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
SMILESO=C1C=CC2(c3ccccc3)CCCCC2C1
InChIInChI=1S/C16H18O/c17-15-9-11-16(13-6-2-1-3-7-13)10-5-4-8-14(16)12-15/h1-3,6-7,9,11,14H,4-5,8,10,12H2
InChIKeyYORKEPLOWDEWFD-UHFFFAOYSA-N
XLogP3.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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(4aS,5R,8aS)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
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2-amino-5-cyclopentyl-3-methyl-5-phenylimidazol-4-one
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CID 11012776
(4aR,8aS)-3-(benzenesulfonyl)-4a-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
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Frequently Asked Questions

What is the IUPAC name of 4a-phenyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The IUPAC name of 4a-phenyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one (CID 583150) is 4a-phenyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one.
What is the SMILES notation for 4a-phenyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The canonical SMILES for 4a-phenyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one is O=C1C=CC2(c3ccccc3)CCCCC2C1.
What is the InChIKey of 4a-phenyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The InChIKey is YORKEPLOWDEWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O/c17-15-9-11-16(13-6-2-1-3-7-13)10-5-4-8-14(16)12-15/h1-3,6-7,9,11,14H,4-5,8,10,12H2.
What are the key properties of 4a-phenyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
4a-phenyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one has a molecular weight of 226.32 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-phenyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one is sourced from PubChem (CID 583150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).