[(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

C47H43ClO13 — CID 68990573

IUPAC[(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
SMILESCOc1ccc(Cc2c(Cl)cc(COC(C)=O)cc2O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@](C)(OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C47H43ClO13/c1-29(49)55-27-32-25-38(48)37(24-31-20-22-36(54-4)23-21-31)39(26-32)57-46-41(59-44(52)34-16-10-6-11-17-34)42(60-45(53)35-18-12-7-13-19-35)47(3,61-30(2)50)40(58-46)28-56-43(51)33-14-8-5-9-15-33/h5-23,25-26,40-42,46H,24,27-28H2,1-4H3/t40-,41-,42-,46+,47-/m1/s1
InChIKeyIIGLUDPNSOLOHI-SWNIMWAFSA-N
MW851.30 g/mol
LogP7.74
Rot. Bonds15

About [(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

[(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 (PubChem CID 68990573) has the molecular formula C47H43ClO13 and a molecular weight of 851.30 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID68990573
Molecular FormulaC47H43ClO13
Molecular Weight851.30 g/mol
Exact Mass850.24
IUPAC Name[(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
SMILESCOc1ccc(Cc2c(Cl)cc(COC(C)=O)cc2O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@](C)(OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C47H43ClO13/c1-29(49)55-27-32-25-38(48)37(24-31-20-22-36(54-4)23-21-31)39(26-32)57-46-41(59-44(52)34-16-10-6-11-17-34)42(60-45(53)35-18-12-7-13-19-35)47(3,61-30(2)50)40(58-46)28-56-43(51)33-14-8-5-9-15-33/h5-23,25-26,40-42,46H,24,27-28H2,1-4H3/t40-,41-,42-,46+,47-/m1/s1
InChIKeyIIGLUDPNSOLOHI-SWNIMWAFSA-N
XLogP7.74
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.30
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(2R,3R,4R,5R,6S)-3-acetyloxy-4,5-dibenzoyloxy-6-methoxy-3-methyloxan-2-yl]methyl benzoate
CID 68986429
[(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-chloro-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-4-yl] benzoate
CID 68986736
[(2R,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-benzoyloxy-4-methyloxolan-3-yl] benzoate
CID 134864803
[(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
[3-chloro-4-[(4-ethoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate
CID 68986421
[3-bromo-4-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxy)phenyl]methyl acetate
CID 68985770
[(2S,3R,4S,5R,6R)-6-[5-acetyloxy-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methyloxan-2-yl]methyl benzoate
CID 68989652
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate
CID 11296334
[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-hydroxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate
CID 171121872
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-(4-methoxyphenoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 101239848
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3-[(4-methoxyphenyl)methoxy]-2-oxo-4-phenylmethoxychromen-7-yl]oxyoxan-2-yl]methyl benzoate
CID 54233881

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(Cc2c(Cl)cc(COC(C)=O)cc2O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@](C)(OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(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?
The InChIKey is IIGLUDPNSOLOHI-SWNIMWAFSA-N. The full InChI is InChI=1S/C47H43ClO13/c1-29(49)55-27-32-25-38(48)37(24-31-20-22-36(54-4)23-21-31)39(26-32)57-46-41(59-44(52)34-16-10-6-11-17-34)42(60-45(53)35-18-12-7-13-19-35)47(3,61-30(2)50)40(58-46)28-56-43(51)33-14-8-5-9-15-33/h5-23,25-26,40-42,46H,24,27-28H2,1-4H3/t40-,41-,42-,46+,47-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 851.30 g/mol, XLogP of 7.74, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 68990573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).