[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[4-[5-hydroxy-4-oxo-7-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]chromen-3-yl]phenoxy]methyl]-6-methoxyoxan-3-yl] acetate

C41H46O21 — CID 118713233

IUPAC[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[4-[5-hydroxy-4-oxo-7-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]chromen-3-yl]phenoxy]methyl]-6-methoxyoxan-3-yl] acetate
SMILESCO[C@H]1O[C@H](COc2ccc(-c3coc4cc(OC[C@H]5O[C@H](OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]5OC(C)=O)cc(O)c4c3=O)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C41H46O21/c1-18(42)55-34-30(61-40(50-7)38(59-22(5)46)36(34)57-20(3)44)16-52-25-11-9-24(10-12-25)27-15-54-29-14-26(13-28(48)32(29)33(27)49)53-17-31-35(56-19(2)43)37(58-21(4)45)39(60-23(6)47)41(51-8)62-31/h9-15,30-31,34-41,48H,16-17H2,1-8H3/t30-,31-,34-,35-,36+,37+,38-,39-,40+,41+/m1/s1
InChIKeyVSLHZICOLLTODE-RPRCOASXSA-N
MW874.80 g/mol
LogP2.26
Rot. Bonds15

About [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[4-[5-hydroxy-4-oxo-7-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]chromen-3-yl]phenoxy]methyl]-6-methoxyoxan-3-yl] acetate

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[4-[5-hydroxy-4-oxo-7-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]chromen-3-yl]phenoxy]methyl]-6-methoxyoxan-3-yl] acetate (PubChem CID 118713233) has the molecular formula C41H46O21 and a molecular weight of 874.80 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[4-[5-hydroxy-4-oxo-7-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]chromen-3-yl]phenoxy]methyl]-6-methoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[4-[5-hydroxy-4-oxo-7-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]chromen-3-yl]phenoxy]methyl]-6-methoxyoxan-3-yl] acetate
PubChem CID118713233
Molecular FormulaC41H46O21
Molecular Weight874.80 g/mol
Exact Mass874.25
IUPAC Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[4-[5-hydroxy-4-oxo-7-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]chromen-3-yl]phenoxy]methyl]-6-methoxyoxan-3-yl] acetate
SMILESCO[C@H]1O[C@H](COc2ccc(-c3coc4cc(OC[C@H]5O[C@H](OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]5OC(C)=O)cc(O)c4c3=O)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C41H46O21/c1-18(42)55-34-30(61-40(50-7)38(59-22(5)46)36(34)57-20(3)44)16-52-25-11-9-24(10-12-25)27-15-54-29-14-26(13-28(48)32(29)33(27)49)53-17-31-35(56-19(2)43)37(58-21(4)45)39(60-23(6)47)41(51-8)62-31/h9-15,30-31,34-41,48H,16-17H2,1-8H3/t30-,31-,34-,35-,36+,37+,38-,39-,40+,41+/m1/s1
InChIKeyVSLHZICOLLTODE-RPRCOASXSA-N
XLogP2.26
TPSA263.62 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.80
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[4-[5-hydroxy-4-oxo-7-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]chromen-3-yl]phenoxy]methyl]-6-methoxyoxan-3-yl] acetate with MolForge

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Related Compounds

[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-acetyloxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate
CID 162946637
[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-chlorophenyl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 98468167
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxychromen-3-yl]phenoxy]oxane-2-carboxylate
CID 171380612
[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 99649210
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-(5,7-diacetyloxy-4-oxochromen-3-yl)phenoxy]oxan-2-yl]methyl acetate
CID 2817549
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 162844015
[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 99664431
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(4-oxo-3-phenylchromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 99804328
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-oxo-3-phenylchromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 98468142
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-3-(3,4-diacetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 99649202
7-ethoxy-5-hydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 99975686
[4-[5-hexanoyloxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl]phenyl] hexanoate
CID 25156644

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[4-[5-hydroxy-4-oxo-7-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]chromen-3-yl]phenoxy]methyl]-6-methoxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[4-[5-hydroxy-4-oxo-7-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]chromen-3-yl]phenoxy]methyl]-6-methoxyoxan-3-yl] acetate (CID 118713233) is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[4-[5-hydroxy-4-oxo-7-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]chromen-3-yl]phenoxy]methyl]-6-methoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[4-[5-hydroxy-4-oxo-7-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]chromen-3-yl]phenoxy]methyl]-6-methoxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[4-[5-hydroxy-4-oxo-7-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]chromen-3-yl]phenoxy]methyl]-6-methoxyoxan-3-yl] acetate is CO[C@H]1O[C@H](COc2ccc(-c3coc4cc(OC[C@H]5O[C@H](OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]5OC(C)=O)cc(O)c4c3=O)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[4-[5-hydroxy-4-oxo-7-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]chromen-3-yl]phenoxy]methyl]-6-methoxyoxan-3-yl] acetate?
The InChIKey is VSLHZICOLLTODE-RPRCOASXSA-N. The full InChI is InChI=1S/C41H46O21/c1-18(42)55-34-30(61-40(50-7)38(59-22(5)46)36(34)57-20(3)44)16-52-25-11-9-24(10-12-25)27-15-54-29-14-26(13-28(48)32(29)33(27)49)53-17-31-35(56-19(2)43)37(58-21(4)45)39(60-23(6)47)41(51-8)62-31/h9-15,30-31,34-41,48H,16-17H2,1-8H3/t30-,31-,34-,35-,36+,37+,38-,39-,40+,41+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[4-[5-hydroxy-4-oxo-7-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]chromen-3-yl]phenoxy]methyl]-6-methoxyoxan-3-yl] acetate?
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[4-[5-hydroxy-4-oxo-7-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]chromen-3-yl]phenoxy]methyl]-6-methoxyoxan-3-yl] acetate has a molecular weight of 874.80 g/mol, XLogP of 2.26, 15 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[4-[5-hydroxy-4-oxo-7-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]chromen-3-yl]phenoxy]methyl]-6-methoxyoxan-3-yl] acetate is sourced from PubChem (CID 118713233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).