[(2R,5R)-4-benzoyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-methylheptan-3-yl] benzoate

C37H34O10 — CID 163677320

IUPAC[(2R,5R)-4-benzoyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-methylheptan-3-yl] benzoate
SMILESCC(C)[C@@H](O)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)[C@@H](C)Oc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1
InChIInChI=1S/C37H34O10/c1-21(2)33(41)35(47-37(43)25-12-8-5-9-13-25)34(46-36(42)24-10-6-4-7-11-24)22(3)44-27-18-28(39)32-29(40)20-30(45-31(32)19-27)23-14-16-26(38)17-15-23/h4-22,33-35,38-39,41H,1-3H3/t22-,33-,34?,35?/m1/s1
InChIKeyJHUSKCXARABAEH-PMXGNHQPSA-N
MW638.67 g/mol
LogP6.11
Rot. Bonds11

About [(2R,5R)-4-benzoyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-methylheptan-3-yl] benzoate

[(2R,5R)-4-benzoyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-methylheptan-3-yl] benzoate (PubChem CID 163677320) has the molecular formula C37H34O10 and a molecular weight of 638.67 g/mol. Its IUPAC name is [(2R,5R)-4-benzoyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-methylheptan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,5R)-4-benzoyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-methylheptan-3-yl] benzoate
PubChem CID163677320
Molecular FormulaC37H34O10
Molecular Weight638.67 g/mol
Exact Mass638.22
IUPAC Name[(2R,5R)-4-benzoyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-methylheptan-3-yl] benzoate
SMILESCC(C)[C@@H](O)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)[C@@H](C)Oc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1
InChIInChI=1S/C37H34O10/c1-21(2)33(41)35(47-37(43)25-12-8-5-9-13-25)34(46-36(42)24-10-6-4-7-11-24)22(3)44-27-18-28(39)32-29(40)20-30(45-31(32)19-27)23-14-16-26(38)17-15-23/h4-22,33-35,38-39,41H,1-3H3/t22-,33-,34?,35?/m1/s1
InChIKeyJHUSKCXARABAEH-PMXGNHQPSA-N
XLogP6.11
TPSA152.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.67
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(2R,5R)-4-benzoyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-methylheptan-3-yl] benzoate 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 (2R)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropanoate
CID 5397954
(2R)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropanoate
CID 6920592
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 5281617
5,7-dihydroxy-2-phenylchromen-4-one;5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 69450862
methyl 4-(5-hydroxy-4-oxochromen-2-yl)benzoate
CID 73350464
(7-hydroxy-4-oxo-2-phenylchromen-5-yl) benzoate
CID 11068297
5-hydroxy-7-(2-hydroxyethoxy)-2-phenylchromen-4-one
CID 15896568
5-hydroxy-7-methoxy-2-phenylchromen-4-one;2-phenylchromen-4-one
CID 161118058
[5-(3,4-dichlorophenyl)-1-phenylpyrazol-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropanoate
CID 174989153
[4-(5-hydroxy-4-oxo-7-propanoyloxychromen-2-yl)phenyl] propanoate
CID 146662894
[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 24993131
7-(4-bromo-2,4-dimethylpentan-2-yl)oxy-5-hydroxy-2-phenylchromen-4-one
CID 91144753

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-4-benzoyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-methylheptan-3-yl] benzoate?
The IUPAC name of [(2R,5R)-4-benzoyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-methylheptan-3-yl] benzoate (CID 163677320) is [(2R,5R)-4-benzoyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-methylheptan-3-yl] benzoate.
What is the SMILES notation for [(2R,5R)-4-benzoyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-methylheptan-3-yl] benzoate?
The canonical SMILES for [(2R,5R)-4-benzoyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-methylheptan-3-yl] benzoate is CC(C)[C@@H](O)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)[C@@H](C)Oc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1.
What is the InChIKey of [(2R,5R)-4-benzoyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-methylheptan-3-yl] benzoate?
The InChIKey is JHUSKCXARABAEH-PMXGNHQPSA-N. The full InChI is InChI=1S/C37H34O10/c1-21(2)33(41)35(47-37(43)25-12-8-5-9-13-25)34(46-36(42)24-10-6-4-7-11-24)22(3)44-27-18-28(39)32-29(40)20-30(45-31(32)19-27)23-14-16-26(38)17-15-23/h4-22,33-35,38-39,41H,1-3H3/t22-,33-,34?,35?/m1/s1.
What are the key properties of [(2R,5R)-4-benzoyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-methylheptan-3-yl] benzoate?
[(2R,5R)-4-benzoyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-methylheptan-3-yl] benzoate has a molecular weight of 638.67 g/mol, XLogP of 6.11, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-4-benzoyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-methylheptan-3-yl] benzoate is sourced from PubChem (CID 163677320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).