(6-hydroxy-5,8a-dimethyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate

C19H22O3 — CID 10542098

IUPAC(6-hydroxy-5,8a-dimethyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate
SMILESCC1=C2CCCC(OC(=O)c3ccccc3)C2(C)C=CC1O
InChIInChI=1S/C19H22O3/c1-13-15-9-6-10-17(19(15,2)12-11-16(13)20)22-18(21)14-7-4-3-5-8-14/h3-5,7-8,11-12,16-17,20H,6,9-10H2,1-2H3
InChIKeyVYDYIKUYTGJKPV-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.65
Rot. Bonds2

About (6-hydroxy-5,8a-dimethyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate

(6-hydroxy-5,8a-dimethyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate (PubChem CID 10542098) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is (6-hydroxy-5,8a-dimethyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate.

Molecular Properties

Compound Name(6-hydroxy-5,8a-dimethyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate
PubChem CID10542098
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name(6-hydroxy-5,8a-dimethyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate
SMILESCC1=C2CCCC(OC(=O)c3ccccc3)C2(C)C=CC1O
InChIInChI=1S/C19H22O3/c1-13-15-9-6-10-17(19(15,2)12-11-16(13)20)22-18(21)14-7-4-3-5-8-14/h3-5,7-8,11-12,16-17,20H,6,9-10H2,1-2H3
InChIKeyVYDYIKUYTGJKPV-UHFFFAOYSA-N
XLogP3.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6-hydroxy-8a-methyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate
CID 10684473
[(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate
CID 7107271
[(1R,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] benzoate
CID 23250504
(4-benzoyloxycyclohex-2-en-1-yl) benzoate;methane
CID 161382520
(4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) benzoate
CID 10685492
[(1aR,4aS,5R,8aS)-4a-methyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] benzoate
CID 11403441
(4-oxocycloheptyl) benzoate
CID 24971560
[(1S,2R)-2-[(1S)-1-hydroxy-2-methylpropyl]-2-phenylcyclohexyl] benzoate
CID 102018460
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
[(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate
CID 10990891
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
[(1S,2R,3S,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] benzoate
CID 23254718

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-5,8a-dimethyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate?
The IUPAC name of (6-hydroxy-5,8a-dimethyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate (CID 10542098) is (6-hydroxy-5,8a-dimethyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate.
What is the SMILES notation for (6-hydroxy-5,8a-dimethyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate?
The canonical SMILES for (6-hydroxy-5,8a-dimethyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate is CC1=C2CCCC(OC(=O)c3ccccc3)C2(C)C=CC1O.
What is the InChIKey of (6-hydroxy-5,8a-dimethyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate?
The InChIKey is VYDYIKUYTGJKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-13-15-9-6-10-17(19(15,2)12-11-16(13)20)22-18(21)14-7-4-3-5-8-14/h3-5,7-8,11-12,16-17,20H,6,9-10H2,1-2H3.
What are the key properties of (6-hydroxy-5,8a-dimethyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate?
(6-hydroxy-5,8a-dimethyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate has a molecular weight of 298.38 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-5,8a-dimethyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate is sourced from PubChem (CID 10542098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).