[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene

C48H50O6 — CID 99647470

IUPAC[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
SMILESc1ccc(COC[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C48H50O6/c1-7-19-39(20-8-1)31-49-37-45(51-33-41-23-11-3-12-24-41)47(53-35-43-27-15-5-16-28-43)48(54-36-44-29-17-6-18-30-44)46(52-34-42-25-13-4-14-26-42)38-50-32-40-21-9-2-10-22-40/h1-30,45-48H,31-38H2/t45-,46+,47-,48+
InChIKeyINGRNWBGOKXECK-JRRJZXJCSA-N
MW722.92 g/mol
LogP9.76
Rot. Bonds23

About [(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene

[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene (PubChem CID 99647470) has the molecular formula C48H50O6 and a molecular weight of 722.92 g/mol. Its IUPAC name is [(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene.

Molecular Properties

Compound Name[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
PubChem CID99647470
Molecular FormulaC48H50O6
Molecular Weight722.92 g/mol
Exact Mass722.36
IUPAC Name[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
SMILESc1ccc(COC[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C48H50O6/c1-7-19-39(20-8-1)31-49-37-45(51-33-41-23-11-3-12-24-41)47(53-35-43-27-15-5-16-28-43)48(54-36-44-29-17-6-18-30-44)46(52-34-42-25-13-4-14-26-42)38-50-32-40-21-9-2-10-22-40/h1-30,45-48H,31-38H2/t45-,46+,47-,48+
InChIKeyINGRNWBGOKXECK-JRRJZXJCSA-N
XLogP9.76
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.92
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexan-1-ol
CID 122226978
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
[(1R,2S)-2-phenylmethoxy-1-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]but-3-enoxy]methylbenzene
CID 101489173
2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 14131714
(2R,3S,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 11814226
(2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol
CID 10653976
[(2S,3R,4S)-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-yl] formate
CID 177394840
[(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate
CID 134830745
(2R,3S,4R,5S)-6-amino-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-ol
CID 101237223
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
[(2S,3R,4S,5R)-2,3,4,6-tetrakis(phenylmethoxy)-5-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate
CID 10373193

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene?
The IUPAC name of [(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene (CID 99647470) is [(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene.
What is the SMILES notation for [(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene?
The canonical SMILES for [(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene is c1ccc(COC[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OCc2ccccc2)cc1.
What is the InChIKey of [(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene?
The InChIKey is INGRNWBGOKXECK-JRRJZXJCSA-N. The full InChI is InChI=1S/C48H50O6/c1-7-19-39(20-8-1)31-49-37-45(51-33-41-23-11-3-12-24-41)47(53-35-43-27-15-5-16-28-43)48(54-36-44-29-17-6-18-30-44)46(52-34-42-25-13-4-14-26-42)38-50-32-40-21-9-2-10-22-40/h1-30,45-48H,31-38H2/t45-,46+,47-,48+.
What are the key properties of [(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene?
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene has a molecular weight of 722.92 g/mol, XLogP of 9.76, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene is sourced from PubChem (CID 99647470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).