[(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

C54H50O12 — CID 68989695

IUPAC[(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
SMILESCCc1ccc(Cc2ccc(CCOC(C)=O)cc2O[C@@H]2O[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/C54H50O12/c1-4-37-25-27-38(28-26-37)33-44-30-29-39(31-32-60-36(3)55)34-45(44)62-54-49(65-53(59)43-23-15-8-16-24-43)48(64-52(58)42-21-13-7-14-22-42)47(63-51(57)41-19-11-6-12-20-41)46(66-54)35(2)61-50(56)40-17-9-5-10-18-40/h5-30,34-35,46-49,54H,4,31-33H2,1-3H3/t35-,46-,47-,48+,49-,54-/m1/s1
InChIKeyARYGJJGJTUEDDS-DRSPGTMJSA-N
MW890.98 g/mol
LogP8.97
Rot. Bonds17

About [(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

[(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 (PubChem CID 68989695) has the molecular formula C54H50O12 and a molecular weight of 890.98 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID68989695
Molecular FormulaC54H50O12
Molecular Weight890.98 g/mol
Exact Mass890.33
IUPAC Name[(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
SMILESCCc1ccc(Cc2ccc(CCOC(C)=O)cc2O[C@@H]2O[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/C54H50O12/c1-4-37-25-27-38(28-26-37)33-44-30-29-39(31-32-60-36(3)55)34-45(44)62-54-49(65-53(59)43-23-15-8-16-24-43)48(64-52(58)42-21-13-7-14-22-42)47(63-51(57)41-19-11-6-12-20-41)46(66-54)35(2)61-50(56)40-17-9-5-10-18-40/h5-30,34-35,46-49,54H,4,31-33H2,1-3H3/t35-,46-,47-,48+,49-,54-/m1/s1
InChIKeyARYGJJGJTUEDDS-DRSPGTMJSA-N
XLogP8.97
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.98
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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,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,3S,4R,5S)-4-acetyloxy-5-(2-acetyloxy-4-formylphenoxy)-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate
CID 11006342
[(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,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
[(2S,4S,5R,6R)-6-[5-amino-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate
CID 68989726
[(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)-3,4,5-triacetyloxy-6-[2-[(4-ethylphenyl)methyl]-5-(methylamino)phenoxy]oxan-2-yl]methyl acetate
CID 68873275
[(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,3S,4R,5R)-5-acetyloxy-4-benzoyloxy-2-[(1S)-1-benzoyloxy-2-hydroxyethyl]oxolan-3-yl] benzoate
CID 70023241

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCc1ccc(Cc2ccc(CCOC(C)=O)cc2O[C@@H]2O[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 [(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?
The InChIKey is ARYGJJGJTUEDDS-DRSPGTMJSA-N. The full InChI is InChI=1S/C54H50O12/c1-4-37-25-27-38(28-26-37)33-44-30-29-39(31-32-60-36(3)55)34-45(44)62-54-49(65-53(59)43-23-15-8-16-24-43)48(64-52(58)42-21-13-7-14-22-42)47(63-51(57)41-19-11-6-12-20-41)46(66-54)35(2)61-50(56)40-17-9-5-10-18-40/h5-30,34-35,46-49,54H,4,31-33H2,1-3H3/t35-,46-,47-,48+,49-,54-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 890.98 g/mol, XLogP of 8.97, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 68989695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).