[(1R,2S)-2-phenylmethoxy-1-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]but-3-enoxy]methylbenzene

C42H44O5 — CID 101489173

IUPAC[(1R,2S)-2-phenylmethoxy-1-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]but-3-enoxy]methylbenzene
SMILESC=C[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C42H44O5/c1-2-39(44-29-35-20-10-4-11-21-35)41(46-31-37-24-14-6-15-25-37)42(47-32-38-26-16-7-17-27-38)40(45-30-36-22-12-5-13-23-36)33-43-28-34-18-8-3-9-19-34/h2-27,39-42H,1,28-33H2/t39-,40+,41+,42-/m0/s1
InChIKeyLCSNZOSKDGZCDI-YIEWKAQUSA-N
MW628.81 g/mol
LogP8.73
Rot. Bonds20

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

[(1R,2S)-2-phenylmethoxy-1-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]but-3-enoxy]methylbenzene (PubChem CID 101489173) has the molecular formula C42H44O5 and a molecular weight of 628.81 g/mol. Its IUPAC name is [(1R,2S)-2-phenylmethoxy-1-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]but-3-enoxy]methylbenzene.

Molecular Properties

Compound Name[(1R,2S)-2-phenylmethoxy-1-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]but-3-enoxy]methylbenzene
PubChem CID101489173
Molecular FormulaC42H44O5
Molecular Weight628.81 g/mol
Exact Mass628.32
IUPAC Name[(1R,2S)-2-phenylmethoxy-1-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]but-3-enoxy]methylbenzene
SMILESC=C[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C42H44O5/c1-2-39(44-29-35-20-10-4-11-21-35)41(46-31-37-24-14-6-15-25-37)42(47-32-38-26-16-7-17-27-38)40(45-30-36-22-12-5-13-23-36)33-43-28-34-18-8-3-9-19-34/h2-27,39-42H,1,28-33H2/t39-,40+,41+,42-/m0/s1
InChIKeyLCSNZOSKDGZCDI-YIEWKAQUSA-N
XLogP8.73
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.81
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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
2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 14131714
(2R,3S,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 11814226
(2R,3S,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-ol
CID 11827633
[(2S,3S,4R)-2,3-bis(methoxymethoxy)-4-phenylmethoxyhex-5-enoxy]methylbenzene
CID 122213469
[(2R,3R,4S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] methanesulfonate
CID 102509147
(2R,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexan-1-ol
CID 122226978
[(2R,3R,4R,5S,6S)-6-acetyloxy-1,3,4,5-tetrakis(phenylmethoxy)oct-7-en-2-yl] acetate
CID 24857975
(2R,3R,4R)-2,3,4-tris(phenylmethoxy)-5-prop-2-enoxypentanal
CID 100963665
[(3R,4R)-4-phenylmethoxyhexa-1,5-dien-3-yl]oxymethylbenzene
CID 10756228
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
[(2S,3R,4S)-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-yl] formate
CID 177394840

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-phenylmethoxy-1-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]but-3-enoxy]methylbenzene?
The IUPAC name of [(1R,2S)-2-phenylmethoxy-1-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]but-3-enoxy]methylbenzene (CID 101489173) is [(1R,2S)-2-phenylmethoxy-1-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]but-3-enoxy]methylbenzene.
What is the SMILES notation for [(1R,2S)-2-phenylmethoxy-1-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]but-3-enoxy]methylbenzene?
The canonical SMILES for [(1R,2S)-2-phenylmethoxy-1-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]but-3-enoxy]methylbenzene is C=C[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1.
What is the InChIKey of [(1R,2S)-2-phenylmethoxy-1-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]but-3-enoxy]methylbenzene?
The InChIKey is LCSNZOSKDGZCDI-YIEWKAQUSA-N. The full InChI is InChI=1S/C42H44O5/c1-2-39(44-29-35-20-10-4-11-21-35)41(46-31-37-24-14-6-15-25-37)42(47-32-38-26-16-7-17-27-38)40(45-30-36-22-12-5-13-23-36)33-43-28-34-18-8-3-9-19-34/h2-27,39-42H,1,28-33H2/t39-,40+,41+,42-/m0/s1.
What are the key properties of [(1R,2S)-2-phenylmethoxy-1-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]but-3-enoxy]methylbenzene?
[(1R,2S)-2-phenylmethoxy-1-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]but-3-enoxy]methylbenzene has a molecular weight of 628.81 g/mol, XLogP of 8.73, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-phenylmethoxy-1-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]but-3-enoxy]methylbenzene is sourced from PubChem (CID 101489173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).