(4,6-dihydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(6,7-dihydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;(3,5-dihydroxyphenyl) 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)anthracene-2,3-diol

C75H88O18 — CID 159525007

IUPAC(4,6-dihydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(6,7-dihydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;(3,5-dihydroxyphenyl) 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)anthracene-2,3-diol
SMILESCCC(C)(C)C(=O)Oc1cc(O)cc(O)c1.CCC(C)(C)C(=O)Oc1ccc(O)c(O)c1.CCC(C)(C)C(=O)Oc1ccc(O)c2cc(O)ccc12.CCC(C)(C)C(=O)Oc1ccc2cc(O)c(O)cc2c1.CCC(C)(C)c1ccc2cc3cc(O)c(O)cc3cc2c1
InChIInChI=1S/C19H20O2.2C16H18O4.2C12H16O4/c1-4-19(2,3)16-6-5-12-7-14-10-17(20)18(21)11-15(14)8-13(12)9-16;1-4-16(2,3)15(19)20-12-6-5-10-8-13(17)14(18)9-11(10)7-12;1-4-16(2,3)15(19)20-14-8-7-13(18)12-9-10(17)5-6-11(12)14;1-4-12(2,3)11(15)16-10-6-8(13)5-9(14)7-10;1-4-12(2,3)11(15)16-8-5-6-9(13)10(14)7-8/h5-11,20-21H,4H2,1-3H3;2*5-9,17-18H,4H2,1-3H3;2*5-7,13-14H,4H2,1-3H3
InChIKeyMCGWEAZMFUQAFX-UHFFFAOYSA-N
MW1277.51 g/mol
LogP17.16
Rot. Bonds14

About (4,6-dihydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(6,7-dihydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;(3,5-dihydroxyphenyl) 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)anthracene-2,3-diol

(4,6-dihydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(6,7-dihydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;(3,5-dihydroxyphenyl) 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)anthracene-2,3-diol (PubChem CID 159525007) has the molecular formula C75H88O18 and a molecular weight of 1277.51 g/mol. Its IUPAC name is (4,6-dihydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(6,7-dihydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;(3,5-dihydroxyphenyl) 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)anthracene-2,3-diol.

Molecular Properties

Compound Name(4,6-dihydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(6,7-dihydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;(3,5-dihydroxyphenyl) 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)anthracene-2,3-diol
PubChem CID159525007
Molecular FormulaC75H88O18
Molecular Weight1277.51 g/mol
Exact Mass1276.60
IUPAC Name(4,6-dihydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(6,7-dihydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;(3,5-dihydroxyphenyl) 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)anthracene-2,3-diol
SMILESCCC(C)(C)C(=O)Oc1cc(O)cc(O)c1.CCC(C)(C)C(=O)Oc1ccc(O)c(O)c1.CCC(C)(C)C(=O)Oc1ccc(O)c2cc(O)ccc12.CCC(C)(C)C(=O)Oc1ccc2cc(O)c(O)cc2c1.CCC(C)(C)c1ccc2cc3cc(O)c(O)cc3cc2c1
InChIInChI=1S/C19H20O2.2C16H18O4.2C12H16O4/c1-4-19(2,3)16-6-5-12-7-14-10-17(20)18(21)11-15(14)8-13(12)9-16;1-4-16(2,3)15(19)20-12-6-5-10-8-13(17)14(18)9-11(10)7-12;1-4-16(2,3)15(19)20-14-8-7-13(18)12-9-10(17)5-6-11(12)14;1-4-12(2,3)11(15)16-10-6-8(13)5-9(14)7-10;1-4-12(2,3)11(15)16-8-5-6-9(13)10(14)7-8/h5-11,20-21H,4H2,1-3H3;2*5-9,17-18H,4H2,1-3H3;2*5-7,13-14H,4H2,1-3H3
InChIKeyMCGWEAZMFUQAFX-UHFFFAOYSA-N
XLogP17.16
TPSA307.50 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001277.51
LogP ≤ 517.16
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (4,6-dihydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(6,7-dihydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;(3,5-dihydroxyphenyl) 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)anthracene-2,3-diol with MolForge

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Related Compounds

(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
2,6-dimethyl-4-(2-methylbutan-2-yl)phenol;4-(2-methylbutan-2-yl)benzene-1,2-diol;5-(2-methylbutan-2-yl)benzene-1,3-diol;4-(2-methylbutan-2-yl)naphthalene-1,7-diol;6-(2-methylbutan-2-yl)naphthalene-2,3-diol;2-methyl-4-(2-methylbutan-2-yl)phenol
CID 162178638
(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2-methylbutanoate;(5-hydroxynaphthalen-1-yl) 2-methylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate
CID 160736408
(7-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate
CID 57120356
2,6-dimethyl-4-(2-methylbutan-2-yl)phenol;6-(2-methylbutan-2-yl)anthracen-2-ol;6-(2-methylbutan-2-yl)naphthalene-2,3-diol;6-(2-methylbutan-2-yl)naphthalen-2-ol;2-methyl-4-(2-methylbutan-2-yl)phenol
CID 161373034
(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate
CID 161424798
[4-(2,2-dimethylbutanoyloxy)phenyl] 3,4-dihydroxybenzoate
CID 158030228
(3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;2-fluoro-4-(2-methylbutan-2-yl)phenol;2-iodo-6-methoxy-4-(2-methylbutan-2-yl)phenol;methane;4-(2-methylbutan-2-yl)benzene-1,2-diol;5-(2-methylbutan-2-yl)benzene-1,2,3-triol;2-methyl-4-(2-methylbutan-2-yl)phenol
CID 162224827
(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate
CID 90306744
[3-fluoro-4-(2-methylbutan-2-yloxy)phenyl] 2,2-dimethylbutanoate
CID 164747807
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
[6-(2-methylbutan-2-yl)naphthalen-2-yl] 4,4,4-trifluorobutanoate
CID 58252740

Frequently Asked Questions

What is the IUPAC name of (4,6-dihydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(6,7-dihydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;(3,5-dihydroxyphenyl) 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)anthracene-2,3-diol?
The IUPAC name of (4,6-dihydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(6,7-dihydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;(3,5-dihydroxyphenyl) 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)anthracene-2,3-diol (CID 159525007) is (4,6-dihydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(6,7-dihydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;(3,5-dihydroxyphenyl) 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)anthracene-2,3-diol.
What is the SMILES notation for (4,6-dihydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(6,7-dihydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;(3,5-dihydroxyphenyl) 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)anthracene-2,3-diol?
The canonical SMILES for (4,6-dihydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(6,7-dihydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;(3,5-dihydroxyphenyl) 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)anthracene-2,3-diol is CCC(C)(C)C(=O)Oc1cc(O)cc(O)c1.CCC(C)(C)C(=O)Oc1ccc(O)c(O)c1.CCC(C)(C)C(=O)Oc1ccc(O)c2cc(O)ccc12.CCC(C)(C)C(=O)Oc1ccc2cc(O)c(O)cc2c1.CCC(C)(C)c1ccc2cc3cc(O)c(O)cc3cc2c1.
What is the InChIKey of (4,6-dihydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(6,7-dihydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;(3,5-dihydroxyphenyl) 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)anthracene-2,3-diol?
The InChIKey is MCGWEAZMFUQAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2.2C16H18O4.2C12H16O4/c1-4-19(2,3)16-6-5-12-7-14-10-17(20)18(21)11-15(14)8-13(12)9-16;1-4-16(2,3)15(19)20-12-6-5-10-8-13(17)14(18)9-11(10)7-12;1-4-16(2,3)15(19)20-14-8-7-13(18)12-9-10(17)5-6-11(12)14;1-4-12(2,3)11(15)16-10-6-8(13)5-9(14)7-10;1-4-12(2,3)11(15)16-8-5-6-9(13)10(14)7-8/h5-11,20-21H,4H2,1-3H3;2*5-9,17-18H,4H2,1-3H3;2*5-7,13-14H,4H2,1-3H3.
What are the key properties of (4,6-dihydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(6,7-dihydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;(3,5-dihydroxyphenyl) 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)anthracene-2,3-diol?
(4,6-dihydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(6,7-dihydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;(3,5-dihydroxyphenyl) 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)anthracene-2,3-diol has a molecular weight of 1277.51 g/mol, XLogP of 17.16, 14 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dihydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(6,7-dihydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;(3,5-dihydroxyphenyl) 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)anthracene-2,3-diol is sourced from PubChem (CID 159525007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).