[(E,2R,3S)-2-(methoxymethoxy)-3,6-bis(phenylmethoxy)hex-4-enoxy]methylbenzene

C29H34O5 — CID 135036465

IUPAC[(E,2R,3S)-2-(methoxymethoxy)-3,6-bis(phenylmethoxy)hex-4-enoxy]methylbenzene
SMILESCOCO[C@H](COCc1ccccc1)[C@H](/C=C/COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C29H34O5/c1-30-24-34-29(23-32-21-26-14-7-3-8-15-26)28(33-22-27-16-9-4-10-17-27)18-11-19-31-20-25-12-5-2-6-13-25/h2-18,28-29H,19-24H2,1H3/b18-11+/t28-,29+/m0/s1
InChIKeyZXXRDWUOJJMFIU-JOPXZMSXSA-N
MW462.59 g/mol
LogP5.55
Rot. Bonds16

About [(E,2R,3S)-2-(methoxymethoxy)-3,6-bis(phenylmethoxy)hex-4-enoxy]methylbenzene

[(E,2R,3S)-2-(methoxymethoxy)-3,6-bis(phenylmethoxy)hex-4-enoxy]methylbenzene (PubChem CID 135036465) has the molecular formula C29H34O5 and a molecular weight of 462.59 g/mol. Its IUPAC name is [(E,2R,3S)-2-(methoxymethoxy)-3,6-bis(phenylmethoxy)hex-4-enoxy]methylbenzene.

Molecular Properties

Compound Name[(E,2R,3S)-2-(methoxymethoxy)-3,6-bis(phenylmethoxy)hex-4-enoxy]methylbenzene
PubChem CID135036465
Molecular FormulaC29H34O5
Molecular Weight462.59 g/mol
Exact Mass462.24
IUPAC Name[(E,2R,3S)-2-(methoxymethoxy)-3,6-bis(phenylmethoxy)hex-4-enoxy]methylbenzene
SMILESCOCO[C@H](COCc1ccccc1)[C@H](/C=C/COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C29H34O5/c1-30-24-34-29(23-32-21-26-14-7-3-8-15-26)28(33-22-27-16-9-4-10-17-27)18-11-19-31-20-25-12-5-2-6-13-25/h2-18,28-29H,19-24H2,1H3/b18-11+/t28-,29+/m0/s1
InChIKeyZXXRDWUOJJMFIU-JOPXZMSXSA-N
XLogP5.55
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E,4S,5R)-5-(methoxymethoxy)-4,6-bis(phenylmethoxy)hex-2-en-1-ol
CID 135036464
[(2S,3S,4R)-2,3-bis(methoxymethoxy)-4-phenylmethoxyhex-5-enoxy]methylbenzene
CID 122213469
(4S)-4,6-bis(methoxymethoxy)-5,7-bis(phenylmethoxy)hept-2-en-1-ol
CID 90855884
(E,2R,3R)-3-(methoxymethoxy)-8-phenylmethoxyoct-6-en-2-amine
CID 11266359
[(2R)-2-ethoxy-3-(methoxymethoxy)propoxy]methylbenzene
CID 140879389
(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)hex-2-en-1-ol
CID 102359396
(2S)-2-[(E,1R)-1-(methoxymethoxy)-6-phenylmethoxyhex-4-enyl]oxirane
CID 11266323
(E,2S,3R)-1,6-bis(phenylmethoxy)-3-propan-2-ylhex-4-en-2-ol
CID 101421224
[(E,2S,3R)-3-benzyl-1,6-bis(phenylmethoxy)hex-4-en-2-yl] methyl hydrogen phosphate
CID 101421218
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
[1-[2,3-bis(phenylmethoxy)propoxymethoxy]-3-phenylmethoxypropan-2-yl]oxymethylbenzene
CID 57272060
[(1R,2S)-2-phenylmethoxy-1-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]but-3-enoxy]methylbenzene
CID 101489173

Frequently Asked Questions

What is the IUPAC name of [(E,2R,3S)-2-(methoxymethoxy)-3,6-bis(phenylmethoxy)hex-4-enoxy]methylbenzene?
The IUPAC name of [(E,2R,3S)-2-(methoxymethoxy)-3,6-bis(phenylmethoxy)hex-4-enoxy]methylbenzene (CID 135036465) is [(E,2R,3S)-2-(methoxymethoxy)-3,6-bis(phenylmethoxy)hex-4-enoxy]methylbenzene.
What is the SMILES notation for [(E,2R,3S)-2-(methoxymethoxy)-3,6-bis(phenylmethoxy)hex-4-enoxy]methylbenzene?
The canonical SMILES for [(E,2R,3S)-2-(methoxymethoxy)-3,6-bis(phenylmethoxy)hex-4-enoxy]methylbenzene is COCO[C@H](COCc1ccccc1)[C@H](/C=C/COCc1ccccc1)OCc1ccccc1.
What is the InChIKey of [(E,2R,3S)-2-(methoxymethoxy)-3,6-bis(phenylmethoxy)hex-4-enoxy]methylbenzene?
The InChIKey is ZXXRDWUOJJMFIU-JOPXZMSXSA-N. The full InChI is InChI=1S/C29H34O5/c1-30-24-34-29(23-32-21-26-14-7-3-8-15-26)28(33-22-27-16-9-4-10-17-27)18-11-19-31-20-25-12-5-2-6-13-25/h2-18,28-29H,19-24H2,1H3/b18-11+/t28-,29+/m0/s1.
What are the key properties of [(E,2R,3S)-2-(methoxymethoxy)-3,6-bis(phenylmethoxy)hex-4-enoxy]methylbenzene?
[(E,2R,3S)-2-(methoxymethoxy)-3,6-bis(phenylmethoxy)hex-4-enoxy]methylbenzene has a molecular weight of 462.59 g/mol, XLogP of 5.55, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3S)-2-(methoxymethoxy)-3,6-bis(phenylmethoxy)hex-4-enoxy]methylbenzene is sourced from PubChem (CID 135036465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).