[1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)naphthalen-2-yl] 2,2-dimethylbutanoate

C26H28O3 — CID 25229098

IUPAC[1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)naphthalen-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc2ccccc2c1-c1c(O)ccc2c1CCCC2
InChIInChI=1S/C26H28O3/c1-4-26(2,3)25(28)29-22-16-14-18-10-6-8-12-20(18)24(22)23-19-11-7-5-9-17(19)13-15-21(23)27/h6,8,10,12-16,27H,4-5,7,9,11H2,1-3H3
InChIKeyGFIMBYGMLBMHHY-UHFFFAOYSA-N
MW388.51 g/mol
LogP6.43
Rot. Bonds4

About [1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)naphthalen-2-yl] 2,2-dimethylbutanoate

[1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)naphthalen-2-yl] 2,2-dimethylbutanoate (PubChem CID 25229098) has the molecular formula C26H28O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is [1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)naphthalen-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)naphthalen-2-yl] 2,2-dimethylbutanoate
PubChem CID25229098
Molecular FormulaC26H28O3
Molecular Weight388.51 g/mol
Exact Mass388.20
IUPAC Name[1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)naphthalen-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc2ccccc2c1-c1c(O)ccc2c1CCCC2
InChIInChI=1S/C26H28O3/c1-4-26(2,3)25(28)29-22-16-14-18-10-6-8-12-20(18)24(22)23-19-11-7-5-9-17(19)13-15-21(23)27/h6,8,10,12-16,27H,4-5,7,9,11H2,1-3H3
InChIKeyGFIMBYGMLBMHHY-UHFFFAOYSA-N
XLogP6.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-(anthracene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] anthracene-2-carboxylate
CID 177456858
(3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate
CID 158346273
[4-(1-hydroxycyclohexyl)naphthalen-1-yl] 2,2-dimethylbutanoate
CID 121387882
(7-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate
CID 57120356
ethane;5-(2-hydroxynaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 143939755
[4-(3-methylpentan-3-yloxy)naphthalen-1-yl] 2,2-dimethylbutanoate
CID 89379419
[1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate
CID 11004443
[1-[2-(4-propoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-propoxybenzoate
CID 158022369
[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2S)-2-phenylbutanoate
CID 14362613
[4-[4-[1-[2-[4-[4-(4-ethylbenzoyl)oxybenzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-ethylbenzoate;[1-[2-[6-(4-ethylbenzoyl)oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-(4-ethylbenzoyl)oxynaphthalene-2-carboxylate
CID 157381645
1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol;sulfane
CID 134611635
4-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 142874323

Frequently Asked Questions

What is the IUPAC name of [1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)naphthalen-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)naphthalen-2-yl] 2,2-dimethylbutanoate (CID 25229098) is [1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)naphthalen-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)naphthalen-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)naphthalen-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1ccc2ccccc2c1-c1c(O)ccc2c1CCCC2.
What is the InChIKey of [1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)naphthalen-2-yl] 2,2-dimethylbutanoate?
The InChIKey is GFIMBYGMLBMHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O3/c1-4-26(2,3)25(28)29-22-16-14-18-10-6-8-12-20(18)24(22)23-19-11-7-5-9-17(19)13-15-21(23)27/h6,8,10,12-16,27H,4-5,7,9,11H2,1-3H3.
What are the key properties of [1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)naphthalen-2-yl] 2,2-dimethylbutanoate?
[1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)naphthalen-2-yl] 2,2-dimethylbutanoate has a molecular weight of 388.51 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)naphthalen-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 25229098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).