[(2S,4S,5R,6R)-6-[5-amino-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate

C42H39NO8 — CID 68989726

IUPAC[(2S,4S,5R,6R)-6-[5-amino-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate
SMILESCCc1ccc(Cc2ccc(N)cc2O[C@H]2O[C@H](COC(=O)c3ccccc3)C[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C42H39NO8/c1-2-28-18-20-29(21-19-28)24-33-22-23-34(43)25-36(33)50-42-38(51-41(46)32-16-10-5-11-17-32)37(49-40(45)31-14-8-4-9-15-31)26-35(48-42)27-47-39(44)30-12-6-3-7-13-30/h3-23,25,35,37-38,42H,2,24,26-27,43H2,1H3/t35-,37-,38+,42+/m0/s1
InChIKeyCMZXAUISSFIJTF-BZFDZXACSA-N
MW685.77 g/mol
LogP7.22
Rot. Bonds12

About [(2S,4S,5R,6R)-6-[5-amino-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate

[(2S,4S,5R,6R)-6-[5-amino-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate (PubChem CID 68989726) has the molecular formula C42H39NO8 and a molecular weight of 685.77 g/mol. Its IUPAC name is [(2S,4S,5R,6R)-6-[5-amino-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,4S,5R,6R)-6-[5-amino-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate
PubChem CID68989726
Molecular FormulaC42H39NO8
Molecular Weight685.77 g/mol
Exact Mass685.27
IUPAC Name[(2S,4S,5R,6R)-6-[5-amino-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate
SMILESCCc1ccc(Cc2ccc(N)cc2O[C@H]2O[C@H](COC(=O)c3ccccc3)C[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C42H39NO8/c1-2-28-18-20-29(21-19-28)24-33-22-23-34(43)25-36(33)50-42-38(51-41(46)32-16-10-5-11-17-32)37(49-40(45)31-14-8-4-9-15-31)26-35(48-42)27-47-39(44)30-12-6-3-7-13-30/h3-23,25,35,37-38,42H,2,24,26-27,43H2,1H3/t35-,37-,38+,42+/m0/s1
InChIKeyCMZXAUISSFIJTF-BZFDZXACSA-N
XLogP7.22
TPSA123.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.77
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4S,5R,6S)-4,5-dibenzoyloxy-6-[2-[(4-ethylphenyl)methyl]-5-(oxolan-2-yloxymethyl)phenoxy]oxan-2-yl]methyl benzoate
CID 68986596
[(2S,4S,5R,6R)-4,5-dibenzoyloxy-6-bromooxyoxan-2-yl]methyl benzoate
CID 67631238
[(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methoxyoxan-2-yl]methyl benzoate
CID 68985042
[(2S,3R,4S,5R,6R)-6-[5-acetyloxy-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methyloxan-2-yl]methyl benzoate
CID 68989652
[(2S,4R,5R)-4-benzoyloxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101010370
[(2S,4R,5R)-4-benzoyloxy-5-bromooxolan-2-yl]methyl benzoate
CID 70401992
[(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
(5-acetamido-6-acetyloxy-4-benzoyloxyoxan-2-yl)methyl benzoate
CID 71171088
[(2S,4S,5R,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 11714751
[5-benzoyloxy-6-[2-(4-ethylphenoxy)phenoxy]-3-fluoro-4-methyloxan-2-yl]methyl benzoate
CID 70933584
[(2R,3S,4R)-3,4-dibenzoyloxy-6-chlorooxan-2-yl]methyl benzoate
CID 102523716
[(1R,2S,4S,6R)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl benzoate
CID 11242511

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R,6R)-6-[5-amino-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2S,4S,5R,6R)-6-[5-amino-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate (CID 68989726) is [(2S,4S,5R,6R)-6-[5-amino-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,4S,5R,6R)-6-[5-amino-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,4S,5R,6R)-6-[5-amino-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate is CCc1ccc(Cc2ccc(N)cc2O[C@H]2O[C@H](COC(=O)c3ccccc3)C[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2S,4S,5R,6R)-6-[5-amino-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate?
The InChIKey is CMZXAUISSFIJTF-BZFDZXACSA-N. The full InChI is InChI=1S/C42H39NO8/c1-2-28-18-20-29(21-19-28)24-33-22-23-34(43)25-36(33)50-42-38(51-41(46)32-16-10-5-11-17-32)37(49-40(45)31-14-8-4-9-15-31)26-35(48-42)27-47-39(44)30-12-6-3-7-13-30/h3-23,25,35,37-38,42H,2,24,26-27,43H2,1H3/t35-,37-,38+,42+/m0/s1.
What are the key properties of [(2S,4S,5R,6R)-6-[5-amino-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate?
[(2S,4S,5R,6R)-6-[5-amino-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate has a molecular weight of 685.77 g/mol, XLogP of 7.22, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R,6R)-6-[5-amino-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 68989726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).