(4R,4aS,8aR)-4-hydroxy-3,4a,7-trimethyl-4,5,8,8a-tetrahydronaphthalen-1-one

C13H18O2 — CID 10584407

IUPAC(4R,4aS,8aR)-4-hydroxy-3,4a,7-trimethyl-4,5,8,8a-tetrahydronaphthalen-1-one
SMILESCC1=CC[C@]2(C)[C@H](O)C(C)=CC(=O)[C@@H]2C1
InChIInChI=1S/C13H18O2/c1-8-4-5-13(3)10(6-8)11(14)7-9(2)12(13)15/h4,7,10,12,15H,5-6H2,1-3H3/t10-,12+,13-/m0/s1
InChIKeyYYNDTHKPJOUUDR-UHTWSYAYSA-N
MW206.28 g/mol
LogP2.24
Rot. Bonds

About (4R,4aS,8aR)-4-hydroxy-3,4a,7-trimethyl-4,5,8,8a-tetrahydronaphthalen-1-one

(4R,4aS,8aR)-4-hydroxy-3,4a,7-trimethyl-4,5,8,8a-tetrahydronaphthalen-1-one (PubChem CID 10584407) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (4R,4aS,8aR)-4-hydroxy-3,4a,7-trimethyl-4,5,8,8a-tetrahydronaphthalen-1-one.

Molecular Properties

Compound Name(4R,4aS,8aR)-4-hydroxy-3,4a,7-trimethyl-4,5,8,8a-tetrahydronaphthalen-1-one
PubChem CID10584407
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(4R,4aS,8aR)-4-hydroxy-3,4a,7-trimethyl-4,5,8,8a-tetrahydronaphthalen-1-one
SMILESCC1=CC[C@]2(C)[C@H](O)C(C)=CC(=O)[C@@H]2C1
InChIInChI=1S/C13H18O2/c1-8-4-5-13(3)10(6-8)11(14)7-9(2)12(13)15/h4,7,10,12,15H,5-6H2,1-3H3/t10-,12+,13-/m0/s1
InChIKeyYYNDTHKPJOUUDR-UHTWSYAYSA-N
XLogP2.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R,4aS,8aR)-4-hydroxy-3,4a,7-trimethyl-4,5,8,8a-tetrahydronaphthalen-1-one with MolForge

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Related Compounds

(4aS,8aR)-2,6,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 15204350
4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
CID 566734
(5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 88978622
4,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 130036358
(1S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 6973629
2-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carbaldehyde
CID 12704003
bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol);bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one)
CID 70607501
1-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
CID 162855920
5,6-dihydroxy-3,6-dimethylcyclohex-2-en-1-one
CID 74326237
(4aR,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-4a,8-dihydro-4H-benzo[f][1]benzofuran-2,7-dione
CID 164611698
8-methyl-6-(4-nitrophenyl)-2,3-diazaspiro[4.5]dec-8-ene-1,4-dione
CID 11841610
(3aS,6aR)-3,5,5-trimethyl-3a,4,6,6a-tetrahydropentalen-1-one
CID 101187822

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,8aR)-4-hydroxy-3,4a,7-trimethyl-4,5,8,8a-tetrahydronaphthalen-1-one?
The IUPAC name of (4R,4aS,8aR)-4-hydroxy-3,4a,7-trimethyl-4,5,8,8a-tetrahydronaphthalen-1-one (CID 10584407) is (4R,4aS,8aR)-4-hydroxy-3,4a,7-trimethyl-4,5,8,8a-tetrahydronaphthalen-1-one.
What is the SMILES notation for (4R,4aS,8aR)-4-hydroxy-3,4a,7-trimethyl-4,5,8,8a-tetrahydronaphthalen-1-one?
The canonical SMILES for (4R,4aS,8aR)-4-hydroxy-3,4a,7-trimethyl-4,5,8,8a-tetrahydronaphthalen-1-one is CC1=CC[C@]2(C)[C@H](O)C(C)=CC(=O)[C@@H]2C1.
What is the InChIKey of (4R,4aS,8aR)-4-hydroxy-3,4a,7-trimethyl-4,5,8,8a-tetrahydronaphthalen-1-one?
The InChIKey is YYNDTHKPJOUUDR-UHTWSYAYSA-N. The full InChI is InChI=1S/C13H18O2/c1-8-4-5-13(3)10(6-8)11(14)7-9(2)12(13)15/h4,7,10,12,15H,5-6H2,1-3H3/t10-,12+,13-/m0/s1.
What are the key properties of (4R,4aS,8aR)-4-hydroxy-3,4a,7-trimethyl-4,5,8,8a-tetrahydronaphthalen-1-one?
(4R,4aS,8aR)-4-hydroxy-3,4a,7-trimethyl-4,5,8,8a-tetrahydronaphthalen-1-one has a molecular weight of 206.28 g/mol, XLogP of 2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,8aR)-4-hydroxy-3,4a,7-trimethyl-4,5,8,8a-tetrahydronaphthalen-1-one is sourced from PubChem (CID 10584407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).