3-acetyl-8-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one

C14H18O3 — CID 163060427

IUPAC3-acetyl-8-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
SMILESCC(=O)C1=CC2(C)C(=CC1=O)C(O)CCC2C
InChIInChI=1S/C14H18O3/c1-8-4-5-12(16)11-6-13(17)10(9(2)15)7-14(8,11)3/h6-8,12,16H,4-5H2,1-3H3
InChIKeyDVTGOUULAGTLMM-UHFFFAOYSA-N
MW234.29 g/mol
LogP1.81
Rot. Bonds1

About 3-acetyl-8-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one

3-acetyl-8-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one (PubChem CID 163060427) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 3-acetyl-8-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name3-acetyl-8-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
PubChem CID163060427
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name3-acetyl-8-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
SMILESCC(=O)C1=CC2(C)C(=CC1=O)C(O)CCC2C
InChIInChI=1S/C14H18O3/c1-8-4-5-12(16)11-6-13(17)10(9(2)15)7-14(8,11)3/h6-8,12,16H,4-5H2,1-3H3
InChIKeyDVTGOUULAGTLMM-UHFFFAOYSA-N
XLogP1.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(4aS,5S,8R)-3-acetyl-8-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 90683034
(4aS,5S,8R)-8-hydroxy-3-[(1R)-1-hydroxyethyl]-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 163018464
(4aS,5S,8R)-8-hydroxy-3-(1-hydroxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 102479523
(1aS,4R,7S,7aR,7bR)-1a-acetyl-4-hydroxy-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one
CID 90683033
(1aS,4R,7S,7aS,7bR)-4-hydroxy-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
CID 25179732
(6R,9S,9aR)-6-hydroxy-3-(hydroxymethyl)-9,9a-dimethyl-6,7,8,9-tetrahydrobenzo[g][1]benzofuran-4-one
CID 170990231
(4aR,5S,8aR)-3-acetyl-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 10846585
[4-hydroxy-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] 2-methylbut-2-enoate
CID 73112071
(8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylic acid
CID 91519810
(4aS,5S)-3-(2-hydroperoxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 14830799
(4Z,6S,9R,9aR)-9a-hydroperoxy-2,2,5,9-tetramethyl-6,7,8,9-tetrahydro-1H-cyclopenta[8]annulen-6-ol
CID 73353712
(4Z,6S,9R,9aS)-9a-hydroperoxy-2,2,5,9-tetramethyl-6,7,8,9-tetrahydro-1H-cyclopenta[8]annulen-6-ol
CID 73353713

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-8-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
The IUPAC name of 3-acetyl-8-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one (CID 163060427) is 3-acetyl-8-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one.
What is the SMILES notation for 3-acetyl-8-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
The canonical SMILES for 3-acetyl-8-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one is CC(=O)C1=CC2(C)C(=CC1=O)C(O)CCC2C.
What is the InChIKey of 3-acetyl-8-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
The InChIKey is DVTGOUULAGTLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-8-4-5-12(16)11-6-13(17)10(9(2)15)7-14(8,11)3/h6-8,12,16H,4-5H2,1-3H3.
What are the key properties of 3-acetyl-8-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
3-acetyl-8-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one has a molecular weight of 234.29 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-8-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one is sourced from PubChem (CID 163060427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).