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

C15H22O3 — CID 14830799

IUPAC(4aS,5S)-3-(2-hydroperoxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
SMILESC[C@H]1CCCC2=CC(=O)C(C(C)(C)OO)=C[C@@]21C
InChIInChI=1S/C15H22O3/c1-10-6-5-7-11-8-13(16)12(9-15(10,11)4)14(2,3)18-17/h8-10,17H,5-7H2,1-4H3/t10-,15+/m0/s1
InChIKeyZNFUKMGHJDXGCN-ZUZCIYMTSA-N
MW250.34 g/mol
LogP3.52
Rot. Bonds2

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

(4aS,5S)-3-(2-hydroperoxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one (PubChem CID 14830799) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4aS,5S)-3-(2-hydroperoxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,5S)-3-(2-hydroperoxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
PubChem CID14830799
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4aS,5S)-3-(2-hydroperoxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
SMILESC[C@H]1CCCC2=CC(=O)C(C(C)(C)OO)=C[C@@]21C
InChIInChI=1S/C15H22O3/c1-10-6-5-7-11-8-13(16)12(9-15(10,11)4)14(2,3)18-17/h8-10,17H,5-7H2,1-4H3/t10-,15+/m0/s1
InChIKeyZNFUKMGHJDXGCN-ZUZCIYMTSA-N
XLogP3.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 14543481
[(1R,2R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (Z)-2-methyl-3-methylsulfanylprop-2-enoate
CID 162883872
4a,5-dimethyl-1-(methylamino)-3-propan-2-yl-5,6,7,8-tetrahydronaphthalen-2-one
CID 91375894
5-hydroxy-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 68964317
(4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 12704992
1-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 163060633
(1aR)-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
CID 171338423
(1aS,7R,7aR,7bR)-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
CID 21124439
cis-methyl (1R,2R)-1,2-dimethyl-6-oxocyclohexane-1-carboxylate
CID 146260814
[(8S,9S,10S,11S,13S,14S,16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-ethoxyacetate
CID 68960755
S-(fluoromethyl) (8S,9S,10R,13S,14S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbothioate
CID 91351887
3-acetyl-8-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 163060427

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-3-(2-hydroperoxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
The IUPAC name of (4aS,5S)-3-(2-hydroperoxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one (CID 14830799) is (4aS,5S)-3-(2-hydroperoxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one.
What is the SMILES notation for (4aS,5S)-3-(2-hydroperoxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
The canonical SMILES for (4aS,5S)-3-(2-hydroperoxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one is C[C@H]1CCCC2=CC(=O)C(C(C)(C)OO)=C[C@@]21C.
What is the InChIKey of (4aS,5S)-3-(2-hydroperoxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
The InChIKey is ZNFUKMGHJDXGCN-ZUZCIYMTSA-N. The full InChI is InChI=1S/C15H22O3/c1-10-6-5-7-11-8-13(16)12(9-15(10,11)4)14(2,3)18-17/h8-10,17H,5-7H2,1-4H3/t10-,15+/m0/s1.
What are the key properties of (4aS,5S)-3-(2-hydroperoxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
(4aS,5S)-3-(2-hydroperoxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one has a molecular weight of 250.34 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-3-(2-hydroperoxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one is sourced from PubChem (CID 14830799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).