3-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C15H24O3 — CID 131751811

IUPAC3-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=C2CC(C(C)(C)O)CCC2(C)CC(O)C1=O
InChIInChI=1S/C15H24O3/c1-9-11-7-10(14(2,3)18)5-6-15(11,4)8-12(16)13(9)17/h10,12,16,18H,5-8H2,1-4H3
InChIKeyYLPXRNRUEGWUKL-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.21
Rot. Bonds1

About 3-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

3-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 131751811) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 3-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name3-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID131751811
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name3-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=C2CC(C(C)(C)O)CCC2(C)CC(O)C1=O
InChIInChI=1S/C15H24O3/c1-9-11-7-10(14(2,3)18)5-6-15(11,4)8-12(16)13(9)17/h10,12,16,18H,5-8H2,1-4H3
InChIKeyYLPXRNRUEGWUKL-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of 3-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 131751811) is 3-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for 3-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for 3-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is CC1=C2CC(C(C)(C)O)CCC2(C)CC(O)C1=O.
What is the InChIKey of 3-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is YLPXRNRUEGWUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-9-11-7-10(14(2,3)18)5-6-15(11,4)8-12(16)13(9)17/h10,12,16,18H,5-8H2,1-4H3.
What are the key properties of 3-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
3-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 252.35 g/mol, XLogP of 2.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 131751811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).