4-(8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carbonyl)oxybenzoate

C20H19O5- — CID 22641982

IUPAC4-(8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carbonyl)oxybenzoate
SMILESCC1(C)CCC(O)c2cc(C(=O)Oc3ccc(C(=O)[O-])cc3)ccc21
InChIInChI=1S/C20H20O5/c1-20(2)10-9-17(21)15-11-13(5-8-16(15)20)19(24)25-14-6-3-12(4-7-14)18(22)23/h3-8,11,17,21H,9-10H2,1-2H3,(H,22,23)/p-1
InChIKeyWZBUOWIKHSVSKE-UHFFFAOYSA-M
MW339.37 g/mol
LogP2.37
Rot. Bonds3

About 4-(8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carbonyl)oxybenzoate

4-(8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carbonyl)oxybenzoate (PubChem CID 22641982) has the molecular formula C20H19O5- and a molecular weight of 339.37 g/mol. Its IUPAC name is 4-(8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carbonyl)oxybenzoate.

Molecular Properties

Compound Name4-(8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carbonyl)oxybenzoate
PubChem CID22641982
Molecular FormulaC20H19O5-
Molecular Weight339.37 g/mol
Exact Mass339.12
IUPAC Name4-(8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carbonyl)oxybenzoate
SMILESCC1(C)CCC(O)c2cc(C(=O)Oc3ccc(C(=O)[O-])cc3)ccc21
InChIInChI=1S/C20H20O5/c1-20(2)10-9-17(21)15-11-13(5-8-16(15)20)19(24)25-14-6-3-12(4-7-14)18(22)23/h3-8,11,17,21H,9-10H2,1-2H3,(H,22,23)/p-1
InChIKeyWZBUOWIKHSVSKE-UHFFFAOYSA-M
XLogP2.37
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-trimethylsilylethoxycarbonyl)phenyl] 8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate
CID 22571575
methyl (3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 155905494
(4-aminophenyl) 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate
CID 70455985
(4-aminophenyl) 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 20707155
[4-[5-[4-(4-methoxyphenoxy)carbonylphenoxy]-1,5',5'-trimethylspiro[1,2-dihydroindene-3,8'-6,7-dihydronaphthalene]-2'-yl]oxyphenyl] 4-methoxybenzoate
CID 143068675
phenyl (4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinoline-8-carboxylate
CID 22872085
ethyl 6-(8-acetyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)naphthalene-2-carboxylate
CID 22571587
methyl 5-hydroxy-5-methyl-8-propan-2-yl-7,8-dihydro-6H-naphthalene-2-carboxylate
CID 162953914
(1S)-6-methoxy-3,3-dimethyl-1,2-dihydroinden-1-ol
CID 79837765
phenyl 1,1,3-trimethyl-3-(4-phenoxycarbonylphenyl)-2H-indene-5-carboxylate
CID 91744404
ethane;methyl 4-[(E)-1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)prop-1-en-2-yl]benzoate
CID 142116195
[4-(2-oxopropyl)phenyl] 6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylate
CID 159347824

Frequently Asked Questions

What is the IUPAC name of 4-(8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carbonyl)oxybenzoate?
The IUPAC name of 4-(8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carbonyl)oxybenzoate (CID 22641982) is 4-(8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carbonyl)oxybenzoate.
What is the SMILES notation for 4-(8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carbonyl)oxybenzoate?
The canonical SMILES for 4-(8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carbonyl)oxybenzoate is CC1(C)CCC(O)c2cc(C(=O)Oc3ccc(C(=O)[O-])cc3)ccc21.
What is the InChIKey of 4-(8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carbonyl)oxybenzoate?
The InChIKey is WZBUOWIKHSVSKE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20O5/c1-20(2)10-9-17(21)15-11-13(5-8-16(15)20)19(24)25-14-6-3-12(4-7-14)18(22)23/h3-8,11,17,21H,9-10H2,1-2H3,(H,22,23)/p-1.
What are the key properties of 4-(8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carbonyl)oxybenzoate?
4-(8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carbonyl)oxybenzoate has a molecular weight of 339.37 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carbonyl)oxybenzoate is sourced from PubChem (CID 22641982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).