(1R,2S,3R)-1-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-1-phenylpentane-2,3-diol

C21H28O6 — CID 54598131

IUPAC(1R,2S,3R)-1-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-1-phenylpentane-2,3-diol
SMILESCOCO[C@H](c1ccccc1)[C@@H](O)[C@H](O)CCOCc1ccc(OC)cc1
InChIInChI=1S/C21H28O6/c1-24-15-27-21(17-6-4-3-5-7-17)20(23)19(22)12-13-26-14-16-8-10-18(25-2)11-9-16/h3-11,19-23H,12-15H2,1-2H3/t19-,20+,21-/m1/s1
InChIKeyUHUUFZSCBBOMJM-QHAWAJNXSA-N
MW376.45 g/mol
LogP2.69
Rot. Bonds12

About (1R,2S,3R)-1-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-1-phenylpentane-2,3-diol

(1R,2S,3R)-1-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-1-phenylpentane-2,3-diol (PubChem CID 54598131) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is (1R,2S,3R)-1-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-1-phenylpentane-2,3-diol.

Molecular Properties

Compound Name(1R,2S,3R)-1-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-1-phenylpentane-2,3-diol
PubChem CID54598131
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name(1R,2S,3R)-1-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-1-phenylpentane-2,3-diol
SMILESCOCO[C@H](c1ccccc1)[C@@H](O)[C@H](O)CCOCc1ccc(OC)cc1
InChIInChI=1S/C21H28O6/c1-24-15-27-21(17-6-4-3-5-7-17)20(23)19(22)12-13-26-14-16-8-10-18(25-2)11-9-16/h3-11,19-23H,12-15H2,1-2H3/t19-,20+,21-/m1/s1
InChIKeyUHUUFZSCBBOMJM-QHAWAJNXSA-N
XLogP2.69
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,5S)-1,5-bis(methoxymethoxy)-1-phenyl-7-phenylmethoxyheptane-2,3-diol
CID 25146672
(3R,4S,5R)-5-(methoxymethoxy)-5-phenylpentane-1,3,4-triol
CID 134857946
(3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol
CID 10894444
(3S,4S)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]hex-5-en-3-ol
CID 11471994
(3S)-1-[(4-methoxyphenyl)methoxy]-5-phenylpentan-3-ol
CID 20758158
azane;(1R)-1-(4-methoxyphenyl)-3-phenylmethoxypropan-1-amine
CID 69422231
(3S,4R)-4-[(4-methoxyphenyl)methoxy]-3-methyl-4-phenylbutan-2-ol
CID 134864557
1,4-bis[(4-methoxyphenyl)methoxy]butan-2-ol
CID 14814213
(2R)-4-[(4-methoxyphenyl)methoxy]butane-1,2-diol
CID 44629947
(3S,4S)-1-[(4-methoxyphenyl)methoxy]-4-[[(2S)-1-phenylmethoxybut-3-en-2-yl]amino]hex-5-en-3-ol
CID 11464055
(2S,3R,4S)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-methylpentane-1,4-diol
CID 11695341
(2S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-3-phenylpropan-1-ol
CID 154717250

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-1-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-1-phenylpentane-2,3-diol?
The IUPAC name of (1R,2S,3R)-1-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-1-phenylpentane-2,3-diol (CID 54598131) is (1R,2S,3R)-1-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-1-phenylpentane-2,3-diol.
What is the SMILES notation for (1R,2S,3R)-1-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-1-phenylpentane-2,3-diol?
The canonical SMILES for (1R,2S,3R)-1-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-1-phenylpentane-2,3-diol is COCO[C@H](c1ccccc1)[C@@H](O)[C@H](O)CCOCc1ccc(OC)cc1.
What is the InChIKey of (1R,2S,3R)-1-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-1-phenylpentane-2,3-diol?
The InChIKey is UHUUFZSCBBOMJM-QHAWAJNXSA-N. The full InChI is InChI=1S/C21H28O6/c1-24-15-27-21(17-6-4-3-5-7-17)20(23)19(22)12-13-26-14-16-8-10-18(25-2)11-9-16/h3-11,19-23H,12-15H2,1-2H3/t19-,20+,21-/m1/s1.
What are the key properties of (1R,2S,3R)-1-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-1-phenylpentane-2,3-diol?
(1R,2S,3R)-1-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-1-phenylpentane-2,3-diol has a molecular weight of 376.45 g/mol, XLogP of 2.69, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-1-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-1-phenylpentane-2,3-diol is sourced from PubChem (CID 54598131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).