2-[1-[(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethenyl]naphthalene

C39H38O4 — CID 10555079

IUPAC2-[1-[(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethenyl]naphthalene
SMILESC=C[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OC(=C)c1ccc2ccccc2c1
InChIInChI=1S/C39H38O4/c1-3-37(41-27-32-17-9-5-10-18-32)39(42-28-33-19-11-6-12-20-33)38(29-40-26-31-15-7-4-8-16-31)43-30(2)35-24-23-34-21-13-14-22-36(34)25-35/h3-25,37-39H,1-2,26-29H2/t37-,38-,39+/m1/s1
InChIKeyAQYZQZVBFHBFOE-PHAUOLPESA-N
MW570.73 g/mol
LogP8.77
Rot. Bonds16

About 2-[1-[(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethenyl]naphthalene

2-[1-[(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethenyl]naphthalene (PubChem CID 10555079) has the molecular formula C39H38O4 and a molecular weight of 570.73 g/mol. Its IUPAC name is 2-[1-[(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethenyl]naphthalene.

Molecular Properties

Compound Name2-[1-[(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethenyl]naphthalene
PubChem CID10555079
Molecular FormulaC39H38O4
Molecular Weight570.73 g/mol
Exact Mass570.28
IUPAC Name2-[1-[(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethenyl]naphthalene
SMILESC=C[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OC(=C)c1ccc2ccccc2c1
InChIInChI=1S/C39H38O4/c1-3-37(41-27-32-17-9-5-10-18-32)39(42-28-33-19-11-6-12-20-33)38(29-40-26-31-15-7-4-8-16-31)43-30(2)35-24-23-34-21-13-14-22-36(34)25-35/h3-25,37-39H,1-2,26-29H2/t37-,38-,39+/m1/s1
InChIKeyAQYZQZVBFHBFOE-PHAUOLPESA-N
XLogP8.77
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S)-2-phenylmethoxy-1-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]but-3-enoxy]methylbenzene
CID 101489173
[(2S,3S,4R)-2,3-bis(methoxymethoxy)-4-phenylmethoxyhex-5-enoxy]methylbenzene
CID 122213469
[(2R,3R,4R,5S,6S)-6-acetyloxy-1,3,4,5-tetrakis(phenylmethoxy)oct-7-en-2-yl] acetate
CID 24857975
(2R,3S,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-ol
CID 11827633
[(2R,3R,4S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] methanesulfonate
CID 102509147
[(2R,3R)-4-hydroxy-1,3-bis(phenylmethoxy)hex-5-en-2-yl] acetate
CID 101392493
1-[[(4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)hepta-1,6-dien-3-yl]oxymethyl]-4-methoxybenzene
CID 11786349
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
[(3R,4R)-4-phenylmethoxyhexa-1,5-dien-3-yl]oxymethylbenzene
CID 10756228
(2R,3R,4R)-2,3,4-tris(phenylmethoxy)-5-prop-2-enoxypentanal
CID 100963665
2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 14131714
(2R,3S,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 11814226

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethenyl]naphthalene?
The IUPAC name of 2-[1-[(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethenyl]naphthalene (CID 10555079) is 2-[1-[(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethenyl]naphthalene.
What is the SMILES notation for 2-[1-[(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethenyl]naphthalene?
The canonical SMILES for 2-[1-[(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethenyl]naphthalene is C=C[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OC(=C)c1ccc2ccccc2c1.
What is the InChIKey of 2-[1-[(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethenyl]naphthalene?
The InChIKey is AQYZQZVBFHBFOE-PHAUOLPESA-N. The full InChI is InChI=1S/C39H38O4/c1-3-37(41-27-32-17-9-5-10-18-32)39(42-28-33-19-11-6-12-20-33)38(29-40-26-31-15-7-4-8-16-31)43-30(2)35-24-23-34-21-13-14-22-36(34)25-35/h3-25,37-39H,1-2,26-29H2/t37-,38-,39+/m1/s1.
What are the key properties of 2-[1-[(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethenyl]naphthalene?
2-[1-[(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethenyl]naphthalene has a molecular weight of 570.73 g/mol, XLogP of 8.77, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethenyl]naphthalene is sourced from PubChem (CID 10555079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).