5-[hydroxy(phenyl)methyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C18H22O2 — CID 22605977

IUPAC5-[hydroxy(phenyl)methyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC12CCC(=O)C=C1CCCC2C(O)c1ccccc1
InChIInChI=1S/C18H22O2/c1-18-11-10-15(19)12-14(18)8-5-9-16(18)17(20)13-6-3-2-4-7-13/h2-4,6-7,12,16-17,20H,5,8-11H2,1H3
InChIKeyNUZXUYJMSDKMTH-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.82
Rot. Bonds2

About 5-[hydroxy(phenyl)methyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

5-[hydroxy(phenyl)methyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 22605977) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 5-[hydroxy(phenyl)methyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name5-[hydroxy(phenyl)methyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID22605977
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name5-[hydroxy(phenyl)methyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC12CCC(=O)C=C1CCCC2C(O)c1ccccc1
InChIInChI=1S/C18H22O2/c1-18-11-10-15(19)12-14(18)8-5-9-16(18)17(20)13-6-3-2-4-7-13/h2-4,6-7,12,16-17,20H,5,8-11H2,1H3
InChIKeyNUZXUYJMSDKMTH-UHFFFAOYSA-N
XLogP3.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[hydroxy(phenyl)methyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of 5-[hydroxy(phenyl)methyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 22605977) is 5-[hydroxy(phenyl)methyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for 5-[hydroxy(phenyl)methyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for 5-[hydroxy(phenyl)methyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is CC12CCC(=O)C=C1CCCC2C(O)c1ccccc1.
What is the InChIKey of 5-[hydroxy(phenyl)methyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is NUZXUYJMSDKMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2/c1-18-11-10-15(19)12-14(18)8-5-9-16(18)17(20)13-6-3-2-4-7-13/h2-4,6-7,12,16-17,20H,5,8-11H2,1H3.
What are the key properties of 5-[hydroxy(phenyl)methyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
5-[hydroxy(phenyl)methyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 270.37 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[hydroxy(phenyl)methyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 22605977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).