3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid;[(2R)-1-methoxypropan-2-yl] 4-methylbenzenesulfonate;methyl 3-benzoyloxy-5-hydroxybenzoate;methyl 3-benzoyloxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate;methyl 3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate

C68H78O25S — CID 160909766

IUPAC3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid;[(2R)-1-methoxypropan-2-yl] 4-methylbenzenesulfonate;methyl 3-benzoyloxy-5-hydroxybenzoate;methyl 3-benzoyloxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate;methyl 3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate
SMILESCOC(=O)c1cc(O)cc(OC(=O)c2ccccc2)c1.COC[C@@H](C)OS(=O)(=O)c1ccc(C)cc1.COC[C@H](C)Oc1cc(O)cc(C(=O)O)c1.COC[C@H](C)Oc1cc(O)cc(C(=O)OC)c1.COC[C@H](C)Oc1cc(OC(=O)c2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C19H20O6.C15H12O5.C12H16O5.C11H14O5.C11H16O4S/c1-13(12-22-2)24-16-9-15(18(20)23-3)10-17(11-16)25-19(21)14-7-5-4-6-8-14;1-19-14(17)11-7-12(16)9-13(8-11)20-15(18)10-5-3-2-4-6-10;1-8(7-15-2)17-11-5-9(12(14)16-3)4-10(13)6-11;1-7(6-15-2)16-10-4-8(11(13)14)3-9(12)5-10;1-9-4-6-11(7-5-9)16(12,13)15-10(2)8-14-3/h4-11,13H,12H2,1-3H3;2-9,16H,1H3;4-6,8,13H,7H2,1-3H3;3-5,7,12H,6H2,1-2H3,(H,13,14);4-7,10H,8H2,1-3H3/t13-;;8-;7-;10-/m0.001/s1
InChIKeySQPRYDXURKLOFS-DBUVBXRDSA-N
MW1327.41 g/mol
LogP10.34
Rot. Bonds25

About 3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid;[(2R)-1-methoxypropan-2-yl] 4-methylbenzenesulfonate;methyl 3-benzoyloxy-5-hydroxybenzoate;methyl 3-benzoyloxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate;methyl 3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate

3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid;[(2R)-1-methoxypropan-2-yl] 4-methylbenzenesulfonate;methyl 3-benzoyloxy-5-hydroxybenzoate;methyl 3-benzoyloxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate;methyl 3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate (PubChem CID 160909766) has the molecular formula C68H78O25S and a molecular weight of 1327.41 g/mol. Its IUPAC name is 3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid;[(2R)-1-methoxypropan-2-yl] 4-methylbenzenesulfonate;methyl 3-benzoyloxy-5-hydroxybenzoate;methyl 3-benzoyloxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate;methyl 3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate.

Molecular Properties

Compound Name3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid;[(2R)-1-methoxypropan-2-yl] 4-methylbenzenesulfonate;methyl 3-benzoyloxy-5-hydroxybenzoate;methyl 3-benzoyloxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate;methyl 3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate
PubChem CID160909766
Molecular FormulaC68H78O25S
Molecular Weight1327.41 g/mol
Exact Mass1326.46
IUPAC Name3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid;[(2R)-1-methoxypropan-2-yl] 4-methylbenzenesulfonate;methyl 3-benzoyloxy-5-hydroxybenzoate;methyl 3-benzoyloxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate;methyl 3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate
SMILESCOC(=O)c1cc(O)cc(OC(=O)c2ccccc2)c1.COC[C@@H](C)OS(=O)(=O)c1ccc(C)cc1.COC[C@H](C)Oc1cc(O)cc(C(=O)O)c1.COC[C@H](C)Oc1cc(O)cc(C(=O)OC)c1.COC[C@H](C)Oc1cc(OC(=O)c2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C19H20O6.C15H12O5.C12H16O5.C11H14O5.C11H16O4S/c1-13(12-22-2)24-16-9-15(18(20)23-3)10-17(11-16)25-19(21)14-7-5-4-6-8-14;1-19-14(17)11-7-12(16)9-13(8-11)20-15(18)10-5-3-2-4-6-10;1-8(7-15-2)17-11-5-9(12(14)16-3)4-10(13)6-11;1-7(6-15-2)16-10-4-8(11(13)14)3-9(12)5-10;1-9-4-6-11(7-5-9)16(12,13)15-10(2)8-14-3/h4-11,13H,12H2,1-3H3;2-9,16H,1H3;4-6,8,13H,7H2,1-3H3;3-5,7,12H,6H2,1-2H3,(H,13,14);4-7,10H,8H2,1-3H3/t13-;;8-;7-;10-/m0.001/s1
InChIKeySQPRYDXURKLOFS-DBUVBXRDSA-N
XLogP10.34
TPSA337.47 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds25
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001327.41
LogP ≤ 510.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid;[(2R)-1-methoxypropan-2-yl] 4-methylbenzenesulfonate;methyl 3-benzoyloxy-5-hydroxybenzoate;methyl 3-benzoyloxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate;methyl 3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-benzoyloxy-5-butan-2-yloxybenzoate
CID 91026073
potassium;hydride;3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
CID 173004850
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate
CID 58265939
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoate;sulfane
CID 161286829
methyl 3-(1-methoxypropan-2-yloxy)-5-[(2-methylphenyl)methoxy]benzoate
CID 71021525
methyl 3-(1-methoxypropan-2-yloxy)-5-(3-methylsulfonylphenoxy)benzoate
CID 122417383
potassium 3-hydroxy-5-(1-methoxypropan-2-yloxy)benzoate
CID 77158836
[(2R)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate
CID 124745312
[(2S)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate
CID 124745313
ethane;3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-phenylethoxy)benzoic acid
CID 143606642
[3-(3,5-dihydroxybenzoyl)oxy-5-(4-methylphenoxy)carbonylphenyl] 3,5-dihydroxybenzoate
CID 58912231
3-benzoyloxy-5-methylbenzoic acid
CID 54219565

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid;[(2R)-1-methoxypropan-2-yl] 4-methylbenzenesulfonate;methyl 3-benzoyloxy-5-hydroxybenzoate;methyl 3-benzoyloxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate;methyl 3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate?
The IUPAC name of 3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid;[(2R)-1-methoxypropan-2-yl] 4-methylbenzenesulfonate;methyl 3-benzoyloxy-5-hydroxybenzoate;methyl 3-benzoyloxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate;methyl 3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate (CID 160909766) is 3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid;[(2R)-1-methoxypropan-2-yl] 4-methylbenzenesulfonate;methyl 3-benzoyloxy-5-hydroxybenzoate;methyl 3-benzoyloxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate;methyl 3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate.
What is the SMILES notation for 3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid;[(2R)-1-methoxypropan-2-yl] 4-methylbenzenesulfonate;methyl 3-benzoyloxy-5-hydroxybenzoate;methyl 3-benzoyloxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate;methyl 3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate?
The canonical SMILES for 3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid;[(2R)-1-methoxypropan-2-yl] 4-methylbenzenesulfonate;methyl 3-benzoyloxy-5-hydroxybenzoate;methyl 3-benzoyloxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate;methyl 3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate is COC(=O)c1cc(O)cc(OC(=O)c2ccccc2)c1.COC[C@@H](C)OS(=O)(=O)c1ccc(C)cc1.COC[C@H](C)Oc1cc(O)cc(C(=O)O)c1.COC[C@H](C)Oc1cc(O)cc(C(=O)OC)c1.COC[C@H](C)Oc1cc(OC(=O)c2ccccc2)cc(C(=O)OC)c1.
What is the InChIKey of 3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid;[(2R)-1-methoxypropan-2-yl] 4-methylbenzenesulfonate;methyl 3-benzoyloxy-5-hydroxybenzoate;methyl 3-benzoyloxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate;methyl 3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate?
The InChIKey is SQPRYDXURKLOFS-DBUVBXRDSA-N. The full InChI is InChI=1S/C19H20O6.C15H12O5.C12H16O5.C11H14O5.C11H16O4S/c1-13(12-22-2)24-16-9-15(18(20)23-3)10-17(11-16)25-19(21)14-7-5-4-6-8-14;1-19-14(17)11-7-12(16)9-13(8-11)20-15(18)10-5-3-2-4-6-10;1-8(7-15-2)17-11-5-9(12(14)16-3)4-10(13)6-11;1-7(6-15-2)16-10-4-8(11(13)14)3-9(12)5-10;1-9-4-6-11(7-5-9)16(12,13)15-10(2)8-14-3/h4-11,13H,12H2,1-3H3;2-9,16H,1H3;4-6,8,13H,7H2,1-3H3;3-5,7,12H,6H2,1-2H3,(H,13,14);4-7,10H,8H2,1-3H3/t13-;;8-;7-;10-/m0.001/s1.
What are the key properties of 3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid;[(2R)-1-methoxypropan-2-yl] 4-methylbenzenesulfonate;methyl 3-benzoyloxy-5-hydroxybenzoate;methyl 3-benzoyloxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate;methyl 3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate?
3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid;[(2R)-1-methoxypropan-2-yl] 4-methylbenzenesulfonate;methyl 3-benzoyloxy-5-hydroxybenzoate;methyl 3-benzoyloxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate;methyl 3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate has a molecular weight of 1327.41 g/mol, XLogP of 10.34, 25 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid;[(2R)-1-methoxypropan-2-yl] 4-methylbenzenesulfonate;methyl 3-benzoyloxy-5-hydroxybenzoate;methyl 3-benzoyloxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate;methyl 3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate is sourced from PubChem (CID 160909766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).