5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one

C15H24O3 — CID 163044596

IUPAC5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
SMILESCC1C(=O)C=CC2(C)C(O)CC(C(C)(C)O)CC12
InChIInChI=1S/C15H24O3/c1-9-11-7-10(14(2,3)18)8-13(17)15(11,4)6-5-12(9)16/h5-6,9-11,13,17-18H,7-8H2,1-4H3
InChIKeyUGCZKAVFWFYLGE-UHFFFAOYSA-N
MW252.35 g/mol
LogP1.93
Rot. Bonds1

About 5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one

5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one (PubChem CID 163044596) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
PubChem CID163044596
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
SMILESCC1C(=O)C=CC2(C)C(O)CC(C(C)(C)O)CC12
InChIInChI=1S/C15H24O3/c1-9-11-7-10(14(2,3)18)8-13(17)15(11,4)6-5-12(9)16/h5-6,9-11,13,17-18H,7-8H2,1-4H3
InChIKeyUGCZKAVFWFYLGE-UHFFFAOYSA-N
XLogP1.93
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The IUPAC name of 5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one (CID 163044596) is 5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one.
What is the SMILES notation for 5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The canonical SMILES for 5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one is CC1C(=O)C=CC2(C)C(O)CC(C(C)(C)O)CC12.
What is the InChIKey of 5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The InChIKey is UGCZKAVFWFYLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-9-11-7-10(14(2,3)18)8-13(17)15(11,4)6-5-12(9)16/h5-6,9-11,13,17-18H,7-8H2,1-4H3.
What are the key properties of 5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one has a molecular weight of 252.35 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one is sourced from PubChem (CID 163044596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).