[(1S,2S)-2-phenylmethoxy-1-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oct-3-ynoxy]methylbenzene

C46H50O5 — CID 16753224

IUPAC[(1S,2S)-2-phenylmethoxy-1-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oct-3-ynoxy]methylbenzene
SMILESCCCCC#C[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C46H50O5/c1-2-3-4-20-31-43(48-33-39-23-12-6-13-24-39)45(50-35-41-27-16-8-17-28-41)46(51-36-42-29-18-9-19-30-42)44(49-34-40-25-14-7-15-26-40)37-47-32-38-21-10-5-11-22-38/h5-19,21-30,43-46H,2-4,32-37H2,1H3/t43-,44+,45-,46+/m0/s1
InChIKeyJIOPYQJQKDMOMG-KGVCLGQBSA-N
MW682.90 g/mol
LogP9.74
Rot. Bonds21

About [(1S,2S)-2-phenylmethoxy-1-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oct-3-ynoxy]methylbenzene

[(1S,2S)-2-phenylmethoxy-1-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oct-3-ynoxy]methylbenzene (PubChem CID 16753224) has the molecular formula C46H50O5 and a molecular weight of 682.90 g/mol. Its IUPAC name is [(1S,2S)-2-phenylmethoxy-1-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oct-3-ynoxy]methylbenzene.

Molecular Properties

Compound Name[(1S,2S)-2-phenylmethoxy-1-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oct-3-ynoxy]methylbenzene
PubChem CID16753224
Molecular FormulaC46H50O5
Molecular Weight682.90 g/mol
Exact Mass682.37
IUPAC Name[(1S,2S)-2-phenylmethoxy-1-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oct-3-ynoxy]methylbenzene
SMILESCCCCC#C[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C46H50O5/c1-2-3-4-20-31-43(48-33-39-23-12-6-13-24-39)45(50-35-41-27-16-8-17-28-41)46(51-36-42-29-18-9-19-30-42)44(49-34-40-25-14-7-15-26-40)37-47-32-38-21-10-5-11-22-38/h5-19,21-30,43-46H,2-4,32-37H2,1H3/t43-,44+,45-,46+/m0/s1
InChIKeyJIOPYQJQKDMOMG-KGVCLGQBSA-N
XLogP9.74
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.90
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
(2R,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexan-1-ol
CID 122226978
(2S,3S,4S)-2-(dibenzylamino)-3,4-bis(phenylmethoxy)octadec-5-yn-1-ol
CID 11433854
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
hexadec-11-ynoxymethylbenzene
CID 134976298
[(2S,3R,4S)-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-yl] formate
CID 177394840
(4S)-9-phenylmethoxynon-5-yn-4-ol
CID 102048259
[(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate
CID 134830745

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-phenylmethoxy-1-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oct-3-ynoxy]methylbenzene?
The IUPAC name of [(1S,2S)-2-phenylmethoxy-1-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oct-3-ynoxy]methylbenzene (CID 16753224) is [(1S,2S)-2-phenylmethoxy-1-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oct-3-ynoxy]methylbenzene.
What is the SMILES notation for [(1S,2S)-2-phenylmethoxy-1-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oct-3-ynoxy]methylbenzene?
The canonical SMILES for [(1S,2S)-2-phenylmethoxy-1-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oct-3-ynoxy]methylbenzene is CCCCC#C[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1.
What is the InChIKey of [(1S,2S)-2-phenylmethoxy-1-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oct-3-ynoxy]methylbenzene?
The InChIKey is JIOPYQJQKDMOMG-KGVCLGQBSA-N. The full InChI is InChI=1S/C46H50O5/c1-2-3-4-20-31-43(48-33-39-23-12-6-13-24-39)45(50-35-41-27-16-8-17-28-41)46(51-36-42-29-18-9-19-30-42)44(49-34-40-25-14-7-15-26-40)37-47-32-38-21-10-5-11-22-38/h5-19,21-30,43-46H,2-4,32-37H2,1H3/t43-,44+,45-,46+/m0/s1.
What are the key properties of [(1S,2S)-2-phenylmethoxy-1-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oct-3-ynoxy]methylbenzene?
[(1S,2S)-2-phenylmethoxy-1-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oct-3-ynoxy]methylbenzene has a molecular weight of 682.90 g/mol, XLogP of 9.74, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-phenylmethoxy-1-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oct-3-ynoxy]methylbenzene is sourced from PubChem (CID 16753224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).