[(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-2-methyl-6-[4-oxo-5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxyoxan-3-yl] acetate

C46H42O12 — CID 11989249

IUPAC[(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-2-methyl-6-[4-oxo-5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)[C@H](Oc2c(-c3ccc(OCc4ccccc4)cc3)oc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3c2=O)O[C@H]1C
InChIInChI=1S/C46H42O12/c1-28-42(55-29(2)47)45(56-30(3)48)41(50)46(54-28)58-44-40(49)39-37(53-27-33-17-11-6-12-18-33)23-36(52-26-32-15-9-5-10-16-32)24-38(39)57-43(44)34-19-21-35(22-20-34)51-25-31-13-7-4-8-14-31/h4-24,28,41-42,45-46,50H,25-27H2,1-3H3/t28-,41+,42-,45-,46-/m0/s1
InChIKeyCWQJSEMYIASPBR-XTXLQNHRSA-N
MW786.83 g/mol
LogP7.54
Rot. Bonds14

About [(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-2-methyl-6-[4-oxo-5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxyoxan-3-yl] acetate

[(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-2-methyl-6-[4-oxo-5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxyoxan-3-yl] acetate (PubChem CID 11989249) has the molecular formula C46H42O12 and a molecular weight of 786.83 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-2-methyl-6-[4-oxo-5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-2-methyl-6-[4-oxo-5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxyoxan-3-yl] acetate
PubChem CID11989249
Molecular FormulaC46H42O12
Molecular Weight786.83 g/mol
Exact Mass786.27
IUPAC Name[(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-2-methyl-6-[4-oxo-5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)[C@H](Oc2c(-c3ccc(OCc4ccccc4)cc3)oc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3c2=O)O[C@H]1C
InChIInChI=1S/C46H42O12/c1-28-42(55-29(2)47)45(56-30(3)48)41(50)46(54-28)58-44-40(49)39-37(53-27-33-17-11-6-12-18-33)23-36(52-26-32-15-9-5-10-16-32)24-38(39)57-43(44)34-19-21-35(22-20-34)51-25-31-13-7-4-8-14-31/h4-24,28,41-42,45-46,50H,25-27H2,1-3H3/t28-,41+,42-,45-,46-/m0/s1
InChIKeyCWQJSEMYIASPBR-XTXLQNHRSA-N
XLogP7.54
TPSA149.19 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.83
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-2-methyl-6-[4-oxo-5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxyoxan-3-yl] acetate with MolForge

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Related Compounds

[(3S,6S)-4-acetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
CID 134842678
[4-acetyloxy-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate
CID 73091833
[(3S,4S,5R,6R)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[5,7-dihydroxy-4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxy-2-methyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl] acetate
CID 52951314
[(3S,4R,5S)-3,4-dibenzoyloxy-5-[(2S,3R,4S,5R,6R)-4-benzoyloxy-2-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-5,7-bis(phenylmethoxy)chromen-3-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxyoxolan-3-yl]methyl benzoate
CID 53362995
[(2S,3R,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate
CID 162932094
[4-hydroxy-5-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 74978087
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(3,5-dihydroxy-4-oxo-7-phenylmethoxychromen-2-yl)-2-phenylmethoxyphenoxy]oxane-2-carboxylate
CID 11571404
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-[5,7-diacetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-3-yl]oxy-2-(2-oxopropyl)oxan-3-yl] acetate
CID 45270097
3,5-dihydroxy-7-phenylmethoxy-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 12775837
[3,4-diacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
CID 4015509
[(2S,3R,4R,5S,6S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl] acetate
CID 177476939
[4,5-diacetyloxy-2-methyl-6-[[3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate
CID 4518790

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-2-methyl-6-[4-oxo-5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxyoxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-2-methyl-6-[4-oxo-5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxyoxan-3-yl] acetate (CID 11989249) is [(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-2-methyl-6-[4-oxo-5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-2-methyl-6-[4-oxo-5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-2-methyl-6-[4-oxo-5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxyoxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)[C@H](Oc2c(-c3ccc(OCc4ccccc4)cc3)oc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3c2=O)O[C@H]1C.
What is the InChIKey of [(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-2-methyl-6-[4-oxo-5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxyoxan-3-yl] acetate?
The InChIKey is CWQJSEMYIASPBR-XTXLQNHRSA-N. The full InChI is InChI=1S/C46H42O12/c1-28-42(55-29(2)47)45(56-30(3)48)41(50)46(54-28)58-44-40(49)39-37(53-27-33-17-11-6-12-18-33)23-36(52-26-32-15-9-5-10-16-32)24-38(39)57-43(44)34-19-21-35(22-20-34)51-25-31-13-7-4-8-14-31/h4-24,28,41-42,45-46,50H,25-27H2,1-3H3/t28-,41+,42-,45-,46-/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-2-methyl-6-[4-oxo-5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxyoxan-3-yl] acetate?
[(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-2-methyl-6-[4-oxo-5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxyoxan-3-yl] acetate has a molecular weight of 786.83 g/mol, XLogP of 7.54, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-2-methyl-6-[4-oxo-5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)chromen-3-yl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 11989249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).