[(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

C52H44F2O13 — CID 87646624

IUPAC[(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
SMILESCC(=O)OCc1ccc(Cc2ccc(OC(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/C52H44F2O13/c1-32(62-47(56)36-15-7-3-8-16-36)43-44(64-48(57)37-17-9-4-10-18-37)45(65-49(58)38-19-11-5-12-20-38)46(66-50(59)39-21-13-6-14-22-39)52(60,67-43)42-30-35(31-61-33(2)55)23-26-40(42)29-34-24-27-41(28-25-34)63-51(53)54/h3-28,30,32,43-46,51,60H,29,31H2,1-2H3/t32-,43+,44+,45-,46+,52+/m0/s1
InChIKeyXGXSJPCNQCNZAW-KGTRWXICSA-N
MW914.91 g/mol
LogP8.41
Rot. Bonds16

About [(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

[(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 (PubChem CID 87646624) has the molecular formula C52H44F2O13 and a molecular weight of 914.91 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID87646624
Molecular FormulaC52H44F2O13
Molecular Weight914.91 g/mol
Exact Mass914.27
IUPAC Name[(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
SMILESCC(=O)OCc1ccc(Cc2ccc(OC(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/C52H44F2O13/c1-32(62-47(56)36-15-7-3-8-16-36)43-44(64-48(57)37-17-9-4-10-18-37)45(65-49(58)38-19-11-5-12-20-38)46(66-50(59)39-21-13-6-14-22-39)52(60,67-43)42-30-35(31-61-33(2)55)23-26-40(42)29-34-24-27-41(28-25-34)63-51(53)54/h3-28,30,32,43-46,51,60H,29,31H2,1-2H3/t32-,43+,44+,45-,46+,52+/m0/s1
InChIKeyXGXSJPCNQCNZAW-KGTRWXICSA-N
XLogP8.41
TPSA170.19 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.91
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(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
[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,5S,6R)-3,4,5-tribenzoyloxy-6-[(1S)-1-benzoyloxyethyl]oxan-2-yl]methyl benzoate
CID 10747502
[(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,6R)-6-[5-(acetyloxymethyl)-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methoxyoxan-2-yl]methyl benzoate
CID 68985042
[(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
[(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
[(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
2-[4-(difluoromethoxy)phenyl]-1-phenylethanone
CID 86101125

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OCc1ccc(Cc2ccc(OC(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-(difluoromethoxy)phenyl]methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate?
The InChIKey is XGXSJPCNQCNZAW-KGTRWXICSA-N. The full InChI is InChI=1S/C52H44F2O13/c1-32(62-47(56)36-15-7-3-8-16-36)43-44(64-48(57)37-17-9-4-10-18-37)45(65-49(58)38-19-11-5-12-20-38)46(66-50(59)39-21-13-6-14-22-39)52(60,67-43)42-30-35(31-61-33(2)55)23-26-40(42)29-34-24-27-41(28-25-34)63-51(53)54/h3-28,30,32,43-46,51,60H,29,31H2,1-2H3/t32-,43+,44+,45-,46+,52+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 914.91 g/mol, XLogP of 8.41, 16 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-(difluoromethoxy)phenyl]methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate is sourced from PubChem (CID 87646624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).