(E,4S,5R)-5-(methoxymethoxy)-4,6-bis(phenylmethoxy)hex-2-en-1-ol

C22H28O5 — CID 135036464

IUPAC(E,4S,5R)-5-(methoxymethoxy)-4,6-bis(phenylmethoxy)hex-2-en-1-ol
SMILESCOCO[C@H](COCc1ccccc1)[C@H](/C=C/CO)OCc1ccccc1
InChIInChI=1S/C22H28O5/c1-24-18-27-22(17-25-15-19-9-4-2-5-10-19)21(13-8-14-23)26-16-20-11-6-3-7-12-20/h2-13,21-23H,14-18H2,1H3/b13-8+/t21-,22+/m0/s1
InChIKeyPVQXIZLCJHSDHY-GTGIDHPJSA-N
MW372.46 g/mol
LogP3.33
Rot. Bonds13

About (E,4S,5R)-5-(methoxymethoxy)-4,6-bis(phenylmethoxy)hex-2-en-1-ol

(E,4S,5R)-5-(methoxymethoxy)-4,6-bis(phenylmethoxy)hex-2-en-1-ol (PubChem CID 135036464) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (E,4S,5R)-5-(methoxymethoxy)-4,6-bis(phenylmethoxy)hex-2-en-1-ol.

Molecular Properties

Compound Name(E,4S,5R)-5-(methoxymethoxy)-4,6-bis(phenylmethoxy)hex-2-en-1-ol
PubChem CID135036464
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(E,4S,5R)-5-(methoxymethoxy)-4,6-bis(phenylmethoxy)hex-2-en-1-ol
SMILESCOCO[C@H](COCc1ccccc1)[C@H](/C=C/CO)OCc1ccccc1
InChIInChI=1S/C22H28O5/c1-24-18-27-22(17-25-15-19-9-4-2-5-10-19)21(13-8-14-23)26-16-20-11-6-3-7-12-20/h2-13,21-23H,14-18H2,1H3/b13-8+/t21-,22+/m0/s1
InChIKeyPVQXIZLCJHSDHY-GTGIDHPJSA-N
XLogP3.33
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4,6-bis(methoxymethoxy)-5,7-bis(phenylmethoxy)hept-2-en-1-ol
CID 90855884
[(E,2R,3S)-2-(methoxymethoxy)-3,6-bis(phenylmethoxy)hex-4-enoxy]methylbenzene
CID 135036465
(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)hex-2-en-1-ol
CID 102359396
[(2S,3S,4R)-2,3-bis(methoxymethoxy)-4-phenylmethoxyhex-5-enoxy]methylbenzene
CID 122213469
(2E,6E)-4,5-bis(phenylmethoxy)octa-2,6-diene-1,8-diol
CID 6393557
(Z,4S)-4-methyl-5-phenylmethoxypent-2-en-1-ol
CID 13182140
(E,4R)-4-methyl-5-(phenylmethoxymethoxy)pent-2-en-1-ol
CID 11806633
5-phenylmethoxypent-2-ene-1,4-diol
CID 85308041
(E,4R)-4-phenylmethoxypent-2-en-1-ol
CID 121008180
(E,5S)-5-methoxy-6-phenylmethoxyhex-2-en-1-ol
CID 135076282
(E,4R,5S)-4-methyl-6-phenylmethoxy-5-triethylsilyloxyhex-2-en-1-ol
CID 15396344
[(2R)-2-ethoxy-3-(methoxymethoxy)propoxy]methylbenzene
CID 140879389

Frequently Asked Questions

What is the IUPAC name of (E,4S,5R)-5-(methoxymethoxy)-4,6-bis(phenylmethoxy)hex-2-en-1-ol?
The IUPAC name of (E,4S,5R)-5-(methoxymethoxy)-4,6-bis(phenylmethoxy)hex-2-en-1-ol (CID 135036464) is (E,4S,5R)-5-(methoxymethoxy)-4,6-bis(phenylmethoxy)hex-2-en-1-ol.
What is the SMILES notation for (E,4S,5R)-5-(methoxymethoxy)-4,6-bis(phenylmethoxy)hex-2-en-1-ol?
The canonical SMILES for (E,4S,5R)-5-(methoxymethoxy)-4,6-bis(phenylmethoxy)hex-2-en-1-ol is COCO[C@H](COCc1ccccc1)[C@H](/C=C/CO)OCc1ccccc1.
What is the InChIKey of (E,4S,5R)-5-(methoxymethoxy)-4,6-bis(phenylmethoxy)hex-2-en-1-ol?
The InChIKey is PVQXIZLCJHSDHY-GTGIDHPJSA-N. The full InChI is InChI=1S/C22H28O5/c1-24-18-27-22(17-25-15-19-9-4-2-5-10-19)21(13-8-14-23)26-16-20-11-6-3-7-12-20/h2-13,21-23H,14-18H2,1H3/b13-8+/t21-,22+/m0/s1.
What are the key properties of (E,4S,5R)-5-(methoxymethoxy)-4,6-bis(phenylmethoxy)hex-2-en-1-ol?
(E,4S,5R)-5-(methoxymethoxy)-4,6-bis(phenylmethoxy)hex-2-en-1-ol has a molecular weight of 372.46 g/mol, XLogP of 3.33, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5R)-5-(methoxymethoxy)-4,6-bis(phenylmethoxy)hex-2-en-1-ol is sourced from PubChem (CID 135036464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).