6-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]oxypropyl] naphthalene-2,6-dicarboxylate

C24H28O10S — CID 162506452

IUPAC6-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]oxypropyl] naphthalene-2,6-dicarboxylate
SMILESCCC(O)COC(=O)c1ccc2cc(C(=O)OCC(O)COC(=O)CSCC(=O)OC)ccc2c1
InChIInChI=1S/C24H28O10S/c1-3-19(25)10-33-23(29)17-6-4-16-9-18(7-5-15(16)8-17)24(30)34-12-20(26)11-32-22(28)14-35-13-21(27)31-2/h4-9,19-20,25-26H,3,10-14H2,1-2H3
InChIKeyNCCXMOYBYKAVJK-UHFFFAOYSA-N
MW508.55 g/mol
LogP1.73
Rot. Bonds13

About 6-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]oxypropyl] naphthalene-2,6-dicarboxylate

6-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]oxypropyl] naphthalene-2,6-dicarboxylate (PubChem CID 162506452) has the molecular formula C24H28O10S and a molecular weight of 508.55 g/mol. Its IUPAC name is 6-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]oxypropyl] naphthalene-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]oxypropyl] naphthalene-2,6-dicarboxylate
PubChem CID162506452
Molecular FormulaC24H28O10S
Molecular Weight508.55 g/mol
Exact Mass508.14
IUPAC Name6-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]oxypropyl] naphthalene-2,6-dicarboxylate
SMILESCCC(O)COC(=O)c1ccc2cc(C(=O)OCC(O)COC(=O)CSCC(=O)OC)ccc2c1
InChIInChI=1S/C24H28O10S/c1-3-19(25)10-33-23(29)17-6-4-16-9-18(7-5-15(16)8-17)24(30)34-12-20(26)11-32-22(28)14-35-13-21(27)31-2/h4-9,19-20,25-26H,3,10-14H2,1-2H3
InChIKeyNCCXMOYBYKAVJK-UHFFFAOYSA-N
XLogP1.73
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxybutyl 6-hydroxynaphthalene-2-carboxylate
CID 59791188
2-O-[2-hydroxy-3-[2-(2-hydroxybutoxycarbonyl)cyclohexanecarbonyl]oxypropyl] 6-O-methyl naphthalene-2,6-dicarboxylate
CID 118579672
3-O-[2-hydroxy-3-[4-(2-hydroxybutoxycarbonyl)benzoyl]oxypropyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate
CID 162506450
(2-hydroxy-3-phenoxypropyl) naphthalene-2-carboxylate
CID 23569597
2-methylbutyl naphthalene-2-carboxylate
CID 21339899
[(2S)-2-methylbutyl] 6-hydroxynaphthalene-2-carboxylate
CID 54031748
methyl 6-(2,3-dihydroxypropoxy)naphthalene-2-carboxylate
CID 67087010
bis(2-hydroxybutyl) propanedioate
CID 90337144
methyl 2-(2-methoxy-2-oxoethyl)sulfanylacetate;1,3,5-tris(2-hydroxybutyl)-1,3,5-triazinane-2,4,6-trione
CID 160540223
[3-(4-fluorobenzoyl)oxy-2-hydroxypropyl] 4-fluorobenzoate
CID 19753341
1-O-[2-hydroxy-3-[4-(2-hydroxybutylperoxymethyl)benzoyl]oxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate
CID 58013521
[3-[8-[[2,7-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 4-methoxybenzoate
CID 135177841

Frequently Asked Questions

What is the IUPAC name of 6-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]oxypropyl] naphthalene-2,6-dicarboxylate?
The IUPAC name of 6-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]oxypropyl] naphthalene-2,6-dicarboxylate (CID 162506452) is 6-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]oxypropyl] naphthalene-2,6-dicarboxylate.
What is the SMILES notation for 6-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]oxypropyl] naphthalene-2,6-dicarboxylate?
The canonical SMILES for 6-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]oxypropyl] naphthalene-2,6-dicarboxylate is CCC(O)COC(=O)c1ccc2cc(C(=O)OCC(O)COC(=O)CSCC(=O)OC)ccc2c1.
What is the InChIKey of 6-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]oxypropyl] naphthalene-2,6-dicarboxylate?
The InChIKey is NCCXMOYBYKAVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O10S/c1-3-19(25)10-33-23(29)17-6-4-16-9-18(7-5-15(16)8-17)24(30)34-12-20(26)11-32-22(28)14-35-13-21(27)31-2/h4-9,19-20,25-26H,3,10-14H2,1-2H3.
What are the key properties of 6-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]oxypropyl] naphthalene-2,6-dicarboxylate?
6-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]oxypropyl] naphthalene-2,6-dicarboxylate has a molecular weight of 508.55 g/mol, XLogP of 1.73, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]oxypropyl] naphthalene-2,6-dicarboxylate is sourced from PubChem (CID 162506452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).