2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-(dimethylamino)benzoate;4-(dimethylamino)benzoic acid

C30H36N2O15 — CID 157156043

IUPAC2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-(dimethylamino)benzoate;4-(dimethylamino)benzoic acid
SMILESCN(C)c1ccc(C(=O)O)cc1.CN(C)c1ccc(C(=O)OC[C@H](O)[C@H]2OC(=O)C(O)=C2O)cc1.O=C1OC(C(O)CO)C(O)=C1O
InChIInChI=1S/C15H17NO7.C9H11NO2.C6H8O6/c1-16(2)9-5-3-8(4-6-9)14(20)22-7-10(17)13-11(18)12(19)15(21)23-13;1-10(2)8-5-3-7(4-6-8)9(11)12;7-1-2(8)5-3(9)4(10)6(11)12-5/h3-6,10,13,17-19H,7H2,1-2H3;3-6H,1-2H3,(H,11,12);2,5,7-10H,1H2/t10-,13+;;/m0../s1
InChIKeyALUXHQQWEBJWKV-GRPAYIFSSA-N
MW664.62 g/mol
LogP0.57
Rot. Bonds9

About 2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-(dimethylamino)benzoate;4-(dimethylamino)benzoic acid

2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-(dimethylamino)benzoate;4-(dimethylamino)benzoic acid (PubChem CID 157156043) has the molecular formula C30H36N2O15 and a molecular weight of 664.62 g/mol. Its IUPAC name is 2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-(dimethylamino)benzoate;4-(dimethylamino)benzoic acid.

Molecular Properties

Compound Name2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-(dimethylamino)benzoate;4-(dimethylamino)benzoic acid
PubChem CID157156043
Molecular FormulaC30H36N2O15
Molecular Weight664.62 g/mol
Exact Mass664.21
IUPAC Name2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-(dimethylamino)benzoate;4-(dimethylamino)benzoic acid
SMILESCN(C)c1ccc(C(=O)O)cc1.CN(C)c1ccc(C(=O)OC[C@H](O)[C@H]2OC(=O)C(O)=C2O)cc1.O=C1OC(C(O)CO)C(O)=C1O
InChIInChI=1S/C15H17NO7.C9H11NO2.C6H8O6/c1-16(2)9-5-3-8(4-6-9)14(20)22-7-10(17)13-11(18)12(19)15(21)23-13;1-10(2)8-5-3-7(4-6-8)9(11)12;7-1-2(8)5-3(9)4(10)6(11)12-5/h3-6,10,13,17-19H,7H2,1-2H3;3-6H,1-2H3,(H,11,12);2,5,7-10H,1H2/t10-,13+;;/m0../s1
InChIKeyALUXHQQWEBJWKV-GRPAYIFSSA-N
XLogP0.57
TPSA264.29 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.62
LogP ≤ 50.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-(dimethylamino)benzoate;4-(dimethylamino)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-(dimethylamino)benzoate;4-(dimethylamino)benzoic acid?
The IUPAC name of 2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-(dimethylamino)benzoate;4-(dimethylamino)benzoic acid (CID 157156043) is 2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-(dimethylamino)benzoate;4-(dimethylamino)benzoic acid.
What is the SMILES notation for 2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-(dimethylamino)benzoate;4-(dimethylamino)benzoic acid?
The canonical SMILES for 2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-(dimethylamino)benzoate;4-(dimethylamino)benzoic acid is CN(C)c1ccc(C(=O)O)cc1.CN(C)c1ccc(C(=O)OC[C@H](O)[C@H]2OC(=O)C(O)=C2O)cc1.O=C1OC(C(O)CO)C(O)=C1O.
What is the InChIKey of 2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-(dimethylamino)benzoate;4-(dimethylamino)benzoic acid?
The InChIKey is ALUXHQQWEBJWKV-GRPAYIFSSA-N. The full InChI is InChI=1S/C15H17NO7.C9H11NO2.C6H8O6/c1-16(2)9-5-3-8(4-6-9)14(20)22-7-10(17)13-11(18)12(19)15(21)23-13;1-10(2)8-5-3-7(4-6-8)9(11)12;7-1-2(8)5-3(9)4(10)6(11)12-5/h3-6,10,13,17-19H,7H2,1-2H3;3-6H,1-2H3,(H,11,12);2,5,7-10H,1H2/t10-,13+;;/m0../s1.
What are the key properties of 2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-(dimethylamino)benzoate;4-(dimethylamino)benzoic acid?
2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-(dimethylamino)benzoate;4-(dimethylamino)benzoic acid has a molecular weight of 664.62 g/mol, XLogP of 0.57, 9 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-(dimethylamino)benzoate;4-(dimethylamino)benzoic acid is sourced from PubChem (CID 157156043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).