3-[diphenyl-[3-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropoxy]methyl]-N,N-dimethylaniline

C50H53NO6 — CID 53466554

IUPAC3-[diphenyl-[3-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropoxy]methyl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(C(OCCCO[C@H]2OC[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C50H53NO6/c1-51(2)45-31-18-30-44(34-45)50(42-26-14-6-15-27-42,43-28-16-7-17-29-43)57-33-19-32-52-49-48(55-37-41-24-12-5-13-25-41)47(54-36-40-22-10-4-11-23-40)46(38-56-49)53-35-39-20-8-3-9-21-39/h3-18,20-31,34,46-49H,19,32-33,35-38H2,1-2H3/t46-,47+,48-,49+/m1/s1
InChIKeyVGLSECPENKRKCT-HAKTVMAJSA-N
MW763.98 g/mol
LogP9.58
Rot. Bonds19

About 3-[diphenyl-[3-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropoxy]methyl]-N,N-dimethylaniline

3-[diphenyl-[3-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropoxy]methyl]-N,N-dimethylaniline (PubChem CID 53466554) has the molecular formula C50H53NO6 and a molecular weight of 763.98 g/mol. Its IUPAC name is 3-[diphenyl-[3-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropoxy]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name3-[diphenyl-[3-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropoxy]methyl]-N,N-dimethylaniline
PubChem CID53466554
Molecular FormulaC50H53NO6
Molecular Weight763.98 g/mol
Exact Mass763.39
IUPAC Name3-[diphenyl-[3-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropoxy]methyl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(C(OCCCO[C@H]2OC[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C50H53NO6/c1-51(2)45-31-18-30-44(34-45)50(42-26-14-6-15-27-42,43-28-16-7-17-29-43)57-33-19-32-52-49-48(55-37-41-24-12-5-13-25-41)47(54-36-40-22-10-4-11-23-40)46(38-56-49)53-35-39-20-8-3-9-21-39/h3-18,20-31,34,46-49H,19,32-33,35-38H2,1-2H3/t46-,47+,48-,49+/m1/s1
InChIKeyVGLSECPENKRKCT-HAKTVMAJSA-N
XLogP9.58
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.98
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-decoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102422537
3-[[3-(dimethylamino)phenyl]-(4-methoxyphenyl)-(3-phenylpropoxy)methyl]-N,N-dimethylaniline
CID 53469286
[3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 73019389
(2S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-ynoxyoxane
CID 135033062
(4R,5R)-2-octadecoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102410238
8-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(trityloxymethyl)oxan-2-yl]oxyoctan-1-ol
CID 71814240
2,3,4-tris(phenylmethoxy)-5-(trityloxymethyl)oxolane
CID 14779420
(2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(7-trityloxyheptoxymethyl)oxane
CID 10653139
(2R,3R,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane
CID 122363520
(3S,4S)-3-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 135017778
(2S,3R,4S,5R)-2-chloro-3,4,5-tris(phenylmethoxy)oxane
CID 129175845
2-(4-trityloxybutoxymethyl)oxirane
CID 19992449

Frequently Asked Questions

What is the IUPAC name of 3-[diphenyl-[3-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropoxy]methyl]-N,N-dimethylaniline?
The IUPAC name of 3-[diphenyl-[3-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropoxy]methyl]-N,N-dimethylaniline (CID 53466554) is 3-[diphenyl-[3-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropoxy]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 3-[diphenyl-[3-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropoxy]methyl]-N,N-dimethylaniline?
The canonical SMILES for 3-[diphenyl-[3-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropoxy]methyl]-N,N-dimethylaniline is CN(C)c1cccc(C(OCCCO[C@H]2OC[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-[diphenyl-[3-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropoxy]methyl]-N,N-dimethylaniline?
The InChIKey is VGLSECPENKRKCT-HAKTVMAJSA-N. The full InChI is InChI=1S/C50H53NO6/c1-51(2)45-31-18-30-44(34-45)50(42-26-14-6-15-27-42,43-28-16-7-17-29-43)57-33-19-32-52-49-48(55-37-41-24-12-5-13-25-41)47(54-36-40-22-10-4-11-23-40)46(38-56-49)53-35-39-20-8-3-9-21-39/h3-18,20-31,34,46-49H,19,32-33,35-38H2,1-2H3/t46-,47+,48-,49+/m1/s1.
What are the key properties of 3-[diphenyl-[3-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropoxy]methyl]-N,N-dimethylaniline?
3-[diphenyl-[3-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropoxy]methyl]-N,N-dimethylaniline has a molecular weight of 763.98 g/mol, XLogP of 9.58, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diphenyl-[3-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropoxy]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 53466554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).