5-O-tert-butyl 1-O-[3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-tert-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate;3,7-dihydroxynaphthalene-2-carboxylic acid

C56H76O18 — CID 158265397

IUPAC5-O-tert-butyl 1-O-[3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-tert-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate;3,7-dihydroxynaphthalene-2-carboxylic acid
SMILESCCC(C)(CC(C)(C)C(=O)OC(C)(C)C)C(=O)OCC(O)COC(=O)c1cc2cc(O)ccc2cc1O.CCC(C)(CC(C)(C)C(=O)OC(C)(C)C)C(=O)OCC1CO1.O=C(O)c1cc2cc(O)ccc2cc1O
InChIInChI=1S/C28H38O9.C17H30O5.C11H8O4/c1-8-28(7,16-27(5,6)24(33)37-26(2,3)4)25(34)36-15-20(30)14-35-23(32)21-12-18-11-19(29)10-9-17(18)13-22(21)31;1-8-17(7,14(19)21-10-12-9-20-12)11-16(5,6)13(18)22-15(2,3)4;12-8-2-1-6-5-10(13)9(11(14)15)4-7(6)3-8/h9-13,20,29-31H,8,14-16H2,1-7H3;12H,8-11H2,1-7H3;1-5,12-13H,(H,14,15)
InChIKeyGIJIYUYOERRHJY-UHFFFAOYSA-N
MW1037.21 g/mol
LogP9.54
Rot. Bonds18

About 5-O-tert-butyl 1-O-[3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-tert-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate;3,7-dihydroxynaphthalene-2-carboxylic acid

5-O-tert-butyl 1-O-[3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-tert-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate;3,7-dihydroxynaphthalene-2-carboxylic acid (PubChem CID 158265397) has the molecular formula C56H76O18 and a molecular weight of 1037.21 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-[3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-tert-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate;3,7-dihydroxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-[3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-tert-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate;3,7-dihydroxynaphthalene-2-carboxylic acid
PubChem CID158265397
Molecular FormulaC56H76O18
Molecular Weight1037.21 g/mol
Exact Mass1036.50
IUPAC Name5-O-tert-butyl 1-O-[3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-tert-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate;3,7-dihydroxynaphthalene-2-carboxylic acid
SMILESCCC(C)(CC(C)(C)C(=O)OC(C)(C)C)C(=O)OCC(O)COC(=O)c1cc2cc(O)ccc2cc1O.CCC(C)(CC(C)(C)C(=O)OC(C)(C)C)C(=O)OCC1CO1.O=C(O)c1cc2cc(O)ccc2cc1O
InChIInChI=1S/C28H38O9.C17H30O5.C11H8O4/c1-8-28(7,16-27(5,6)24(33)37-26(2,3)4)25(34)36-15-20(30)14-35-23(32)21-12-18-11-19(29)10-9-17(18)13-22(21)31;1-8-17(7,14(19)21-10-12-9-20-12)11-16(5,6)13(18)22-15(2,3)4;12-8-2-1-6-5-10(13)9(11(14)15)4-7(6)3-8/h9-13,20,29-31H,8,14-16H2,1-7H3;12H,8-11H2,1-7H3;1-5,12-13H,(H,14,15)
InChIKeyGIJIYUYOERRHJY-UHFFFAOYSA-N
XLogP9.54
TPSA282.48 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001037.21
LogP ≤ 59.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5-O-tert-butyl 1-O-[3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-tert-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate;3,7-dihydroxynaphthalene-2-carboxylic acid with MolForge

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Related Compounds

1-O-[3-[(E)-4-(3,4-dihydroxyphenyl)but-3-enoyl]oxy-2-hydroxypropyl] 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 129174189
5-O-(2-hydroxyethyl) 7-O-[2-hydroxy-3-[2-(4-hydroxyphenoxy)acetyl]oxypropyl] 3-O-methyl 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate
CID 21337917
1-O-(2-hydroxypropyl) 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59790513
1-O-(anthracen-9-ylmethyl) 7-O-tert-butyl 3-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 5-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,1,3,5-tetramethyloctane-1,3,5,7-tetracarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-(oxiran-2-ylmethyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate;6-hydroxynaphthalene-2-carboxylic acid;pyrrole-2,5-dione
CID 157331188
3-O-tert-butyl 1-O-(oxiran-2-ylmethyl) 5-O-[2-(2,3,5-triiodobenzoyl)oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 171726392
7-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-(oxiran-2-ylmethyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate;6-hydroxynaphthalene-2-carboxylic acid;pyrrole-2,5-dione
CID 161207053
acetic acid;(3-acetyloxy-2-hydroxypropyl) 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate;oxiran-2-ylmethyl 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate
CID 158389619
5-O-(anthracen-9-ylmethyl) 1-O-(oxiran-2-ylmethyl) 3-O-propyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 129174162
3,7-dihydroxynaphthalene-2-carboxylic acid
CID 158168218
1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 174345875
3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-7-hydroxynaphthalene-2-carboxylic acid
CID 123164548
5-(oxiran-2-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid
CID 153325311

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-[3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-tert-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate;3,7-dihydroxynaphthalene-2-carboxylic acid?
The IUPAC name of 5-O-tert-butyl 1-O-[3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-tert-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate;3,7-dihydroxynaphthalene-2-carboxylic acid (CID 158265397) is 5-O-tert-butyl 1-O-[3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-tert-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate;3,7-dihydroxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 5-O-tert-butyl 1-O-[3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-tert-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate;3,7-dihydroxynaphthalene-2-carboxylic acid?
The canonical SMILES for 5-O-tert-butyl 1-O-[3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-tert-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate;3,7-dihydroxynaphthalene-2-carboxylic acid is CCC(C)(CC(C)(C)C(=O)OC(C)(C)C)C(=O)OCC(O)COC(=O)c1cc2cc(O)ccc2cc1O.CCC(C)(CC(C)(C)C(=O)OC(C)(C)C)C(=O)OCC1CO1.O=C(O)c1cc2cc(O)ccc2cc1O.
What is the InChIKey of 5-O-tert-butyl 1-O-[3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-tert-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate;3,7-dihydroxynaphthalene-2-carboxylic acid?
The InChIKey is GIJIYUYOERRHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O9.C17H30O5.C11H8O4/c1-8-28(7,16-27(5,6)24(33)37-26(2,3)4)25(34)36-15-20(30)14-35-23(32)21-12-18-11-19(29)10-9-17(18)13-22(21)31;1-8-17(7,14(19)21-10-12-9-20-12)11-16(5,6)13(18)22-15(2,3)4;12-8-2-1-6-5-10(13)9(11(14)15)4-7(6)3-8/h9-13,20,29-31H,8,14-16H2,1-7H3;12H,8-11H2,1-7H3;1-5,12-13H,(H,14,15).
What are the key properties of 5-O-tert-butyl 1-O-[3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-tert-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate;3,7-dihydroxynaphthalene-2-carboxylic acid?
5-O-tert-butyl 1-O-[3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-tert-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate;3,7-dihydroxynaphthalene-2-carboxylic acid has a molecular weight of 1037.21 g/mol, XLogP of 9.54, 18 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-[3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-tert-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate;3,7-dihydroxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 158265397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).