[2-acetyloxy-3-[(2R,3S,4R,5R)-5-[2-acetyloxy-2-[(6R)-6-acetyloxy-5-oxo-2H-pyran-6-yl]ethyl]-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxolan-2-yl]propyl] acetate

C37H44O14 — CID 175890253

IUPAC[2-acetyloxy-3-[(2R,3S,4R,5R)-5-[2-acetyloxy-2-[(6R)-6-acetyloxy-5-oxo-2H-pyran-6-yl]ethyl]-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxolan-2-yl]propyl] acetate
SMILESCOc1ccc(CO[C@H]2[C@@H](OCc3ccccc3)[C@@H](CC(COC(C)=O)OC(C)=O)O[C@@H]2CC(OC(C)=O)[C@]2(OC(C)=O)OCC=CC2=O)cc1
InChIInChI=1S/C37H44O14/c1-23(38)44-22-30(48-24(2)39)18-31-35(45-20-27-10-7-6-8-11-27)36(46-21-28-13-15-29(43-5)16-14-28)32(50-31)19-34(49-25(3)40)37(51-26(4)41)33(42)12-9-17-47-37/h6-16,30-32,34-36H,17-22H2,1-5H3/t30?,31-,32-,34?,35+,36-,37+/m1/s1
InChIKeyGLUTXGKGCNRQJV-BONTWDAISA-N
MW712.75 g/mol
LogP3.55
Rot. Bonds17

About [2-acetyloxy-3-[(2R,3S,4R,5R)-5-[2-acetyloxy-2-[(6R)-6-acetyloxy-5-oxo-2H-pyran-6-yl]ethyl]-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxolan-2-yl]propyl] acetate

[2-acetyloxy-3-[(2R,3S,4R,5R)-5-[2-acetyloxy-2-[(6R)-6-acetyloxy-5-oxo-2H-pyran-6-yl]ethyl]-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxolan-2-yl]propyl] acetate (PubChem CID 175890253) has the molecular formula C37H44O14 and a molecular weight of 712.75 g/mol. Its IUPAC name is [2-acetyloxy-3-[(2R,3S,4R,5R)-5-[2-acetyloxy-2-[(6R)-6-acetyloxy-5-oxo-2H-pyran-6-yl]ethyl]-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxolan-2-yl]propyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-[(2R,3S,4R,5R)-5-[2-acetyloxy-2-[(6R)-6-acetyloxy-5-oxo-2H-pyran-6-yl]ethyl]-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxolan-2-yl]propyl] acetate
PubChem CID175890253
Molecular FormulaC37H44O14
Molecular Weight712.75 g/mol
Exact Mass712.27
IUPAC Name[2-acetyloxy-3-[(2R,3S,4R,5R)-5-[2-acetyloxy-2-[(6R)-6-acetyloxy-5-oxo-2H-pyran-6-yl]ethyl]-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxolan-2-yl]propyl] acetate
SMILESCOc1ccc(CO[C@H]2[C@@H](OCc3ccccc3)[C@@H](CC(COC(C)=O)OC(C)=O)O[C@@H]2CC(OC(C)=O)[C@]2(OC(C)=O)OCC=CC2=O)cc1
InChIInChI=1S/C37H44O14/c1-23(38)44-22-30(48-24(2)39)18-31-35(45-20-27-10-7-6-8-11-27)36(46-21-28-13-15-29(43-5)16-14-28)32(50-31)19-34(49-25(3)40)37(51-26(4)41)33(42)12-9-17-47-37/h6-16,30-32,34-36H,17-22H2,1-5H3/t30?,31-,32-,34?,35+,36-,37+/m1/s1
InChIKeyGLUTXGKGCNRQJV-BONTWDAISA-N
XLogP3.55
TPSA168.42 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.75
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [2-acetyloxy-3-[(2R,3S,4R,5R)-5-[2-acetyloxy-2-[(6R)-6-acetyloxy-5-oxo-2H-pyran-6-yl]ethyl]-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxolan-2-yl]propyl] acetate with MolForge

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Related Compounds

[2-acetyloxy-3-[8-hydroxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]propyl] acetate
CID 123748642
[(3R,6R)-6-(2,3-dihydroxypropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 134838937
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
[(1R,2S,3R,4R)-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] acetate
CID 10102576
[2-[[(2R,3R,4R,5S)-4-hydroxy-5-[[(6R)-5-oxo-2H-pyran-6-yl]methyl]-3-phenylmethoxyoxolan-2-yl]methyl]-3-sulfanylpropyl] acetate
CID 166933096
[(2R,3R,4S,5R,6R)-6-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 101103346
[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxan-2-yl]methanol
CID 101181245
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
methyl 2-[(2S)-2,3-diacetyloxypropyl]-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate
CID 15441546
[(2R,3R,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]methanol
CID 11365130
[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl N-[(2R,3R,4S,5R,6R)-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]carbamate
CID 101408323
[(2R,3R,4S,5R,6R)-6-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102454378

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[(2R,3S,4R,5R)-5-[2-acetyloxy-2-[(6R)-6-acetyloxy-5-oxo-2H-pyran-6-yl]ethyl]-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxolan-2-yl]propyl] acetate?
The IUPAC name of [2-acetyloxy-3-[(2R,3S,4R,5R)-5-[2-acetyloxy-2-[(6R)-6-acetyloxy-5-oxo-2H-pyran-6-yl]ethyl]-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxolan-2-yl]propyl] acetate (CID 175890253) is [2-acetyloxy-3-[(2R,3S,4R,5R)-5-[2-acetyloxy-2-[(6R)-6-acetyloxy-5-oxo-2H-pyran-6-yl]ethyl]-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxolan-2-yl]propyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-[(2R,3S,4R,5R)-5-[2-acetyloxy-2-[(6R)-6-acetyloxy-5-oxo-2H-pyran-6-yl]ethyl]-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxolan-2-yl]propyl] acetate?
The canonical SMILES for [2-acetyloxy-3-[(2R,3S,4R,5R)-5-[2-acetyloxy-2-[(6R)-6-acetyloxy-5-oxo-2H-pyran-6-yl]ethyl]-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxolan-2-yl]propyl] acetate is COc1ccc(CO[C@H]2[C@@H](OCc3ccccc3)[C@@H](CC(COC(C)=O)OC(C)=O)O[C@@H]2CC(OC(C)=O)[C@]2(OC(C)=O)OCC=CC2=O)cc1.
What is the InChIKey of [2-acetyloxy-3-[(2R,3S,4R,5R)-5-[2-acetyloxy-2-[(6R)-6-acetyloxy-5-oxo-2H-pyran-6-yl]ethyl]-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxolan-2-yl]propyl] acetate?
The InChIKey is GLUTXGKGCNRQJV-BONTWDAISA-N. The full InChI is InChI=1S/C37H44O14/c1-23(38)44-22-30(48-24(2)39)18-31-35(45-20-27-10-7-6-8-11-27)36(46-21-28-13-15-29(43-5)16-14-28)32(50-31)19-34(49-25(3)40)37(51-26(4)41)33(42)12-9-17-47-37/h6-16,30-32,34-36H,17-22H2,1-5H3/t30?,31-,32-,34?,35+,36-,37+/m1/s1.
What are the key properties of [2-acetyloxy-3-[(2R,3S,4R,5R)-5-[2-acetyloxy-2-[(6R)-6-acetyloxy-5-oxo-2H-pyran-6-yl]ethyl]-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxolan-2-yl]propyl] acetate?
[2-acetyloxy-3-[(2R,3S,4R,5R)-5-[2-acetyloxy-2-[(6R)-6-acetyloxy-5-oxo-2H-pyran-6-yl]ethyl]-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxolan-2-yl]propyl] acetate has a molecular weight of 712.75 g/mol, XLogP of 3.55, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[(2R,3S,4R,5R)-5-[2-acetyloxy-2-[(6R)-6-acetyloxy-5-oxo-2H-pyran-6-yl]ethyl]-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxolan-2-yl]propyl] acetate is sourced from PubChem (CID 175890253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).