ethyl 6-[2-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-5-phenylmethoxyphenoxy]hexanoate

C48H54O8 — CID 139811920

IUPACethyl 6-[2-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-5-phenylmethoxyphenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cc(OCc2ccccc2)ccc1[C@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C48H54O8/c1-3-50-44(49)27-17-8-18-30-51-43-31-41(52-32-37-19-9-4-10-20-37)28-29-42(43)46-48(55-35-40-25-15-7-16-26-40)47(54-34-39-23-13-6-14-24-39)45(36(2)56-46)53-33-38-21-11-5-12-22-38/h4-7,9-16,19-26,28-29,31,36,45-48H,3,8,17-18,27,30,32-35H2,1-2H3/t36-,45+,46+,47+,48?/m0/s1
InChIKeyZPLNWNJFZHGVLD-UFANJPLMSA-N
MW758.95 g/mol
LogP9.98
Rot. Bonds21

About ethyl 6-[2-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-5-phenylmethoxyphenoxy]hexanoate

ethyl 6-[2-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-5-phenylmethoxyphenoxy]hexanoate (PubChem CID 139811920) has the molecular formula C48H54O8 and a molecular weight of 758.95 g/mol. Its IUPAC name is ethyl 6-[2-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-5-phenylmethoxyphenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[2-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-5-phenylmethoxyphenoxy]hexanoate
PubChem CID139811920
Molecular FormulaC48H54O8
Molecular Weight758.95 g/mol
Exact Mass758.38
IUPAC Nameethyl 6-[2-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-5-phenylmethoxyphenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cc(OCc2ccccc2)ccc1[C@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C48H54O8/c1-3-50-44(49)27-17-8-18-30-51-43-31-41(52-32-37-19-9-4-10-20-37)28-29-42(43)46-48(55-35-40-25-15-7-16-26-40)47(54-34-39-23-13-6-14-24-39)45(36(2)56-46)53-33-38-21-11-5-12-22-38/h4-7,9-16,19-26,28-29,31,36,45-48H,3,8,17-18,27,30,32-35H2,1-2H3/t36-,45+,46+,47+,48?/m0/s1
InChIKeyZPLNWNJFZHGVLD-UFANJPLMSA-N
XLogP9.98
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.95
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 6-[2-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-5-phenylmethoxyphenoxy]hexanoate with MolForge

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Related Compounds

ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
(2S,3S,4R,5R)-2-[2,4-bis(phenylmethoxy)phenyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 10604679
1-[2,6-dihydroxy-3-[(2S,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-4-phenylmethoxyphenyl]ethanone
CID 139096062
methyl 9-[(2R,3R,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxynonanoate
CID 177495514
ethyl 4-[4-(phenylmethoxymethyl)phenoxy]butanoate
CID 22340613
1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one
CID 141320093
ethyl 19-anthracen-1-yloxynonadecanoate
CID 175607147
ethyl 15-anthracen-1-yloxypentadecanoate
CID 175607190
ethyl 4-(2-acetyl-5-phenylmethoxyphenoxy)-4-phenylbutanoate
CID 23204307
ethyl 6-[methyl-[(1S,2R,3S,5R)-2-octoxy-3,5-bis(phenylmethoxy)cyclopentyl]amino]hexanoate
CID 70583302
ethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate
CID 138513593
diethyl 2-(8-hydroxyoctoxy)-5-phenylmethoxybenzene-1,4-dicarboxylate
CID 134215432

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-5-phenylmethoxyphenoxy]hexanoate?
The IUPAC name of ethyl 6-[2-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-5-phenylmethoxyphenoxy]hexanoate (CID 139811920) is ethyl 6-[2-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-5-phenylmethoxyphenoxy]hexanoate.
What is the SMILES notation for ethyl 6-[2-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-5-phenylmethoxyphenoxy]hexanoate?
The canonical SMILES for ethyl 6-[2-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-5-phenylmethoxyphenoxy]hexanoate is CCOC(=O)CCCCCOc1cc(OCc2ccccc2)ccc1[C@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of ethyl 6-[2-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-5-phenylmethoxyphenoxy]hexanoate?
The InChIKey is ZPLNWNJFZHGVLD-UFANJPLMSA-N. The full InChI is InChI=1S/C48H54O8/c1-3-50-44(49)27-17-8-18-30-51-43-31-41(52-32-37-19-9-4-10-20-37)28-29-42(43)46-48(55-35-40-25-15-7-16-26-40)47(54-34-39-23-13-6-14-24-39)45(36(2)56-46)53-33-38-21-11-5-12-22-38/h4-7,9-16,19-26,28-29,31,36,45-48H,3,8,17-18,27,30,32-35H2,1-2H3/t36-,45+,46+,47+,48?/m0/s1.
What are the key properties of ethyl 6-[2-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-5-phenylmethoxyphenoxy]hexanoate?
ethyl 6-[2-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-5-phenylmethoxyphenoxy]hexanoate has a molecular weight of 758.95 g/mol, XLogP of 9.98, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-5-phenylmethoxyphenoxy]hexanoate is sourced from PubChem (CID 139811920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).