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

C18H20O3 — CID 10684473

IUPAC(6-hydroxy-8a-methyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate
SMILESCC12C=CC(O)C=C1CCCC2OC(=O)c1ccccc1
InChIInChI=1S/C18H20O3/c1-18-11-10-15(19)12-14(18)8-5-9-16(18)21-17(20)13-6-3-2-4-7-13/h2-4,6-7,10-12,15-16,19H,5,8-9H2,1H3
InChIKeyXOLMKKYBLUULQB-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.26
Rot. Bonds2

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

(6-hydroxy-8a-methyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate (PubChem CID 10684473) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is (6-hydroxy-8a-methyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate.

Molecular Properties

Compound Name(6-hydroxy-8a-methyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate
PubChem CID10684473
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name(6-hydroxy-8a-methyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate
SMILESCC12C=CC(O)C=C1CCCC2OC(=O)c1ccccc1
InChIInChI=1S/C18H20O3/c1-18-11-10-15(19)12-14(18)8-5-9-16(18)21-17(20)13-6-3-2-4-7-13/h2-4,6-7,10-12,15-16,19H,5,8-9H2,1H3
InChIKeyXOLMKKYBLUULQB-UHFFFAOYSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-8a-methyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate?
The IUPAC name of (6-hydroxy-8a-methyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate (CID 10684473) is (6-hydroxy-8a-methyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate.
What is the SMILES notation for (6-hydroxy-8a-methyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate?
The canonical SMILES for (6-hydroxy-8a-methyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate is CC12C=CC(O)C=C1CCCC2OC(=O)c1ccccc1.
What is the InChIKey of (6-hydroxy-8a-methyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate?
The InChIKey is XOLMKKYBLUULQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-18-11-10-15(19)12-14(18)8-5-9-16(18)21-17(20)13-6-3-2-4-7-13/h2-4,6-7,10-12,15-16,19H,5,8-9H2,1H3.
What are the key properties of (6-hydroxy-8a-methyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate?
(6-hydroxy-8a-methyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate has a molecular weight of 284.36 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-8a-methyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl) benzoate is sourced from PubChem (CID 10684473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).