1-O-benzyl 4-O-[(2S)-4-[(2S)-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-prop-2-enoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl] (2S)-2-hydroxybutanedioate

C47H46O17 — CID 10748237

IUPAC1-O-benzyl 4-O-[(2S)-4-[(2S)-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-prop-2-enoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl] (2S)-2-hydroxybutanedioate
SMILESC=CCOC(=O)C[C@H](OC(=O)C[C@H](OC(=O)C[C@H](OC(=O)C[C@H](O)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C47H46O17/c1-2-23-57-40(49)25-37(45(54)59-29-33-17-9-4-10-18-33)63-42(51)27-39(47(56)61-31-35-21-13-6-14-22-35)64-43(52)26-38(46(55)60-30-34-19-11-5-12-20-34)62-41(50)24-36(48)44(53)58-28-32-15-7-3-8-16-32/h2-22,36-39,48H,1,23-31H2/t36-,37-,38-,39-/m0/s1
InChIKeyBKHFIDVISMBARQ-GTKRZRNESA-N
MW882.87 g/mol
LogP4.35
Rot. Bonds25

About 1-O-benzyl 4-O-[(2S)-4-[(2S)-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-prop-2-enoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl] (2S)-2-hydroxybutanedioate

1-O-benzyl 4-O-[(2S)-4-[(2S)-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-prop-2-enoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl] (2S)-2-hydroxybutanedioate (PubChem CID 10748237) has the molecular formula C47H46O17 and a molecular weight of 882.87 g/mol. Its IUPAC name is 1-O-benzyl 4-O-[(2S)-4-[(2S)-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-prop-2-enoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl] (2S)-2-hydroxybutanedioate.

Molecular Properties

Compound Name1-O-benzyl 4-O-[(2S)-4-[(2S)-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-prop-2-enoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl] (2S)-2-hydroxybutanedioate
PubChem CID10748237
Molecular FormulaC47H46O17
Molecular Weight882.87 g/mol
Exact Mass882.27
IUPAC Name1-O-benzyl 4-O-[(2S)-4-[(2S)-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-prop-2-enoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl] (2S)-2-hydroxybutanedioate
SMILESC=CCOC(=O)C[C@H](OC(=O)C[C@H](OC(=O)C[C@H](OC(=O)C[C@H](O)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C47H46O17/c1-2-23-57-40(49)25-37(45(54)59-29-33-17-9-4-10-18-33)63-42(51)27-39(47(56)61-31-35-21-13-6-14-22-35)64-43(52)26-38(46(55)60-30-34-19-11-5-12-20-34)62-41(50)24-36(48)44(53)58-28-32-15-7-3-8-16-32/h2-22,36-39,48H,1,23-31H2/t36-,37-,38-,39-/m0/s1
InChIKeyBKHFIDVISMBARQ-GTKRZRNESA-N
XLogP4.35
TPSA230.63 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.87
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1-O-benzyl 4-O-[(2S)-4-[(2S)-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-prop-2-enoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl] (2S)-2-hydroxybutanedioate 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

1-O-benzyl 4-O-prop-2-enyl (2R)-2-aminobutanedioate
CID 11780340
benzyl (2R)-2-hydroxypent-4-enoate
CID 11356210
prop-2-enyl 2-hydroxy-3-phenylmethoxypropanoate
CID 67804121
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
benzyl (2S)-4-amino-2-hydroxy-4-oxobutanoate
CID 10922133
benzyl (2R)-4-amino-2-hydroxy-4-oxobutanoate
CID 11770072
benzyl (3R)-3-hydroxypent-4-enoate
CID 101049169
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
benzyl (2R)-2-hydroxy-4,5-dioxopentanoate
CID 163839906
benzyl (3S)-3-hydroxypent-4-enoate
CID 141136678
dibenzyl (2S)-2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoyl]oxybutanedioate
CID 10509327
3-hydroxy-4-oxo-4-phenylmethoxybutanoate
CID 19803271

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-[(2S)-4-[(2S)-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-prop-2-enoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl] (2S)-2-hydroxybutanedioate?
The IUPAC name of 1-O-benzyl 4-O-[(2S)-4-[(2S)-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-prop-2-enoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl] (2S)-2-hydroxybutanedioate (CID 10748237) is 1-O-benzyl 4-O-[(2S)-4-[(2S)-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-prop-2-enoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl] (2S)-2-hydroxybutanedioate.
What is the SMILES notation for 1-O-benzyl 4-O-[(2S)-4-[(2S)-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-prop-2-enoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl] (2S)-2-hydroxybutanedioate?
The canonical SMILES for 1-O-benzyl 4-O-[(2S)-4-[(2S)-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-prop-2-enoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl] (2S)-2-hydroxybutanedioate is C=CCOC(=O)C[C@H](OC(=O)C[C@H](OC(=O)C[C@H](OC(=O)C[C@H](O)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-[(2S)-4-[(2S)-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-prop-2-enoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl] (2S)-2-hydroxybutanedioate?
The InChIKey is BKHFIDVISMBARQ-GTKRZRNESA-N. The full InChI is InChI=1S/C47H46O17/c1-2-23-57-40(49)25-37(45(54)59-29-33-17-9-4-10-18-33)63-42(51)27-39(47(56)61-31-35-21-13-6-14-22-35)64-43(52)26-38(46(55)60-30-34-19-11-5-12-20-34)62-41(50)24-36(48)44(53)58-28-32-15-7-3-8-16-32/h2-22,36-39,48H,1,23-31H2/t36-,37-,38-,39-/m0/s1.
What are the key properties of 1-O-benzyl 4-O-[(2S)-4-[(2S)-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-prop-2-enoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl] (2S)-2-hydroxybutanedioate?
1-O-benzyl 4-O-[(2S)-4-[(2S)-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-prop-2-enoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl] (2S)-2-hydroxybutanedioate has a molecular weight of 882.87 g/mol, XLogP of 4.35, 25 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-[(2S)-4-[(2S)-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-prop-2-enoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl]oxy-1,4-dioxo-1-phenylmethoxybutan-2-yl] (2S)-2-hydroxybutanedioate is sourced from PubChem (CID 10748237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).