[(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate

C52H43F3O13 — CID 87646209

IUPAC[(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate
SMILESCC(=O)OCc1ccc(Cc2ccc(OC(F)(F)F)cc2)c([C@@]2(O)O[C@H]([C@H](C)OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c1
InChIInChI=1S/C52H43F3O13/c1-32(63-47(57)36-15-7-3-8-16-36)43-44(64-48(58)37-17-9-4-10-18-37)45(65-49(59)38-19-11-5-12-20-38)46(66-50(60)39-21-13-6-14-22-39)51(61,68-43)42-30-35(31-62-33(2)56)23-26-40(42)29-34-24-27-41(28-25-34)67-52(53,54)55/h3-28,30,32,43-46,61H,29,31H2,1-2H3/t32-,43+,44+,45-,46+,51+/m0/s1
InChIKeyUCGQLHPATATZBW-UBILUWQOSA-N
MW932.90 g/mol
LogP8.71
Rot. Bonds15

About [(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate

[(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate (PubChem CID 87646209) has the molecular formula C52H43F3O13 and a molecular weight of 932.90 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate
PubChem CID87646209
Molecular FormulaC52H43F3O13
Molecular Weight932.90 g/mol
Exact Mass932.27
IUPAC Name[(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate
SMILESCC(=O)OCc1ccc(Cc2ccc(OC(F)(F)F)cc2)c([C@@]2(O)O[C@H]([C@H](C)OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c1
InChIInChI=1S/C52H43F3O13/c1-32(63-47(57)36-15-7-3-8-16-36)43-44(64-48(58)37-17-9-4-10-18-37)45(65-49(59)38-19-11-5-12-20-38)46(66-50(60)39-21-13-6-14-22-39)51(61,68-43)42-30-35(31-62-33(2)56)23-26-40(42)29-34-24-27-41(28-25-34)67-52(53,54)55/h3-28,30,32,43-46,61H,29,31H2,1-2H3/t32-,43+,44+,45-,46+,51+/m0/s1
InChIKeyUCGQLHPATATZBW-UBILUWQOSA-N
XLogP8.71
TPSA170.19 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.90
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[[4-(difluoromethoxy)phenyl]methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate
CID 87646624
[(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-cyclopropyloxyphenyl)methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate
CID 87646302
[(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-3-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate
CID 68991155
[(2S,3R,4S,5R,6R)-2-[5-(2-acetyloxyethyl)-2-[(4-ethylphenyl)methyl]phenoxy]-3,5-dibenzoyloxy-6-[(1R)-1-benzoyloxyethyl]oxan-4-yl] benzoate
CID 68989695
[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(1S)-1-benzoyloxyethyl]oxan-2-yl]methyl benzoate
CID 10747502
[(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methoxyoxan-2-yl]methyl benzoate
CID 68985042
[4-[(4-propan-2-yloxyphenyl)methyl]-3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]phenyl]methyl 2-hydroxyacetate
CID 68987723
[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]oxan-4-yl] benzoate
CID 68986245
[(1R,3R,4R,5R)-3-[(1R)-1-benzoyloxyethyl]-5-methyl-2,6-dioxabicyclo[3.1.0]hexan-4-yl] benzoate
CID 90347964
[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[3-chloro-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-4-yl] benzoate
CID 68986736
benzyl 4-(trifluoromethoxy)benzoate
CID 138483399
[(2R,3R,4R,5R,6R)-3-acetyloxy-6-[5-(acetyloxymethyl)-3-chloro-2-[(4-methoxyphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methyloxan-2-yl]methyl benzoate
CID 68990573

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate (CID 87646209) is [(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate is CC(=O)OCc1ccc(Cc2ccc(OC(F)(F)F)cc2)c([C@@]2(O)O[C@H]([C@H](C)OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate?
The InChIKey is UCGQLHPATATZBW-UBILUWQOSA-N. The full InChI is InChI=1S/C52H43F3O13/c1-32(63-47(57)36-15-7-3-8-16-36)43-44(64-48(58)37-17-9-4-10-18-37)45(65-49(59)38-19-11-5-12-20-38)46(66-50(60)39-21-13-6-14-22-39)51(61,68-43)42-30-35(31-62-33(2)56)23-26-40(42)29-34-24-27-41(28-25-34)67-52(53,54)55/h3-28,30,32,43-46,61H,29,31H2,1-2H3/t32-,43+,44+,45-,46+,51+/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate?
[(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate has a molecular weight of 932.90 g/mol, XLogP of 8.71, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate is sourced from PubChem (CID 87646209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).