(4aS,5S)-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one

C15H22O2 — CID 14830797

IUPAC(4aS,5S)-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
SMILESC[C@H]1CCCC2=CC(=O)C(C(C)(C)O)=C[C@@]21C
InChIInChI=1S/C15H22O2/c1-10-6-5-7-11-8-13(16)12(14(2,3)17)9-15(10,11)4/h8-10,17H,5-7H2,1-4H3/t10-,15+/m0/s1
InChIKeyWXPKUEOZWGDJJE-ZUZCIYMTSA-N
MW234.34 g/mol
LogP3.02
Rot. Bonds1

About (4aS,5S)-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one

(4aS,5S)-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one (PubChem CID 14830797) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4aS,5S)-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,5S)-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
PubChem CID14830797
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(4aS,5S)-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
SMILESC[C@H]1CCCC2=CC(=O)C(C(C)(C)O)=C[C@@]21C
InChIInChI=1S/C15H22O2/c1-10-6-5-7-11-8-13(16)12(14(2,3)17)9-15(10,11)4/h8-10,17H,5-7H2,1-4H3/t10-,15+/m0/s1
InChIKeyWXPKUEOZWGDJJE-ZUZCIYMTSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
The IUPAC name of (4aS,5S)-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one (CID 14830797) is (4aS,5S)-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one.
What is the SMILES notation for (4aS,5S)-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
The canonical SMILES for (4aS,5S)-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one is C[C@H]1CCCC2=CC(=O)C(C(C)(C)O)=C[C@@]21C.
What is the InChIKey of (4aS,5S)-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
The InChIKey is WXPKUEOZWGDJJE-ZUZCIYMTSA-N. The full InChI is InChI=1S/C15H22O2/c1-10-6-5-7-11-8-13(16)12(14(2,3)17)9-15(10,11)4/h8-10,17H,5-7H2,1-4H3/t10-,15+/m0/s1.
What are the key properties of (4aS,5S)-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
(4aS,5S)-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one is sourced from PubChem (CID 14830797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).