[(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

C52H45FO13 — CID 68991155

IUPAC[(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
SMILESCOc1ccc(Cc2c(F)cc(COC(C)=O)cc2[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)cc1
InChIInChI=1S/C52H45FO13/c1-32(62-48(55)36-16-8-4-9-17-36)44-45(63-49(56)37-18-10-5-11-19-37)46(64-50(57)38-20-12-6-13-21-38)47(65-51(58)39-22-14-7-15-23-39)52(59,66-44)42-29-35(31-61-33(2)54)30-43(53)41(42)28-34-24-26-40(60-3)27-25-34/h4-27,29-30,32,44-47,59H,28,31H2,1-3H3/t32-,44+,45+,46-,47+,52+/m0/s1
InChIKeyNNSXGFQRIGQFRW-VSABTDIMSA-N
MW896.92 g/mol
LogP7.95
Rot. Bonds15

About [(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

[(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 (PubChem CID 68991155) has the molecular formula C52H45FO13 and a molecular weight of 896.92 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID68991155
Molecular FormulaC52H45FO13
Molecular Weight896.92 g/mol
Exact Mass896.28
IUPAC Name[(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
SMILESCOc1ccc(Cc2c(F)cc(COC(C)=O)cc2[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)cc1
InChIInChI=1S/C52H45FO13/c1-32(62-48(55)36-16-8-4-9-17-36)44-45(63-49(56)37-18-10-5-11-19-37)46(64-50(57)38-20-12-6-13-21-38)47(65-51(58)39-22-14-7-15-23-39)52(59,66-44)42-29-35(31-61-33(2)54)30-43(53)41(42)28-34-24-26-40(60-3)27-25-34/h4-27,29-30,32,44-47,59H,28,31H2,1-3H3/t32-,44+,45+,46-,47+,52+/m0/s1
InChIKeyNNSXGFQRIGQFRW-VSABTDIMSA-N
XLogP7.95
TPSA170.19 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.92
LogP ≤ 57.95
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)-3-fluoro-2-[(4-methoxyphenyl)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-(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,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
[(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
[4-[(4-ethoxyphenyl)methyl]-3-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate
CID 68986308
[4-[(4-cyclopropyloxyphenyl)methyl]-3-fluoro-5-hydroxyphenyl]methyl acetate
CID 68988840
[4-[(4-ethylphenyl)methyl]-3-fluoro-5-hydroxyphenyl]methyl acetate
CID 68987644
[(1R,3R,4R,5R)-3-[(1R)-1-benzoyloxyethyl]-5-methyl-2,6-dioxabicyclo[3.1.0]hexan-4-yl] benzoate
CID 90347964
[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-hydroxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate
CID 171121872

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(Cc2c(F)cc(COC(C)=O)cc2[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)cc1.
What is the InChIKey of [(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?
The InChIKey is NNSXGFQRIGQFRW-VSABTDIMSA-N. The full InChI is InChI=1S/C52H45FO13/c1-32(62-48(55)36-16-8-4-9-17-36)44-45(63-49(56)37-18-10-5-11-19-37)46(64-50(57)38-20-12-6-13-21-38)47(65-51(58)39-22-14-7-15-23-39)52(59,66-44)42-29-35(31-61-33(2)54)30-43(53)41(42)28-34-24-26-40(60-3)27-25-34/h4-27,29-30,32,44-47,59H,28,31H2,1-3H3/t32-,44+,45+,46-,47+,52+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 896.92 g/mol, XLogP of 7.95, 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)-3-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]-4,5-dibenzoyloxy-2-[(1S)-1-benzoyloxyethyl]-6-hydroxyoxan-3-yl] benzoate is sourced from PubChem (CID 68991155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).