(2R,3S)-3-(3-hydroxypropoxy)-1,4-bis(phenylmethoxy)butan-2-ol

C21H28O5 — CID 121493935

IUPAC(2R,3S)-3-(3-hydroxypropoxy)-1,4-bis(phenylmethoxy)butan-2-ol
SMILESOCCCO[C@@H](COCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C21H28O5/c22-12-7-13-26-21(17-25-15-19-10-5-2-6-11-19)20(23)16-24-14-18-8-3-1-4-9-18/h1-6,8-11,20-23H,7,12-17H2/t20-,21+/m1/s1
InChIKeyJHHFJJABQIFOSH-RTWAWAEBSA-N
MW360.45 g/mol
LogP2.55
Rot. Bonds13

About (2R,3S)-3-(3-hydroxypropoxy)-1,4-bis(phenylmethoxy)butan-2-ol

(2R,3S)-3-(3-hydroxypropoxy)-1,4-bis(phenylmethoxy)butan-2-ol (PubChem CID 121493935) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is (2R,3S)-3-(3-hydroxypropoxy)-1,4-bis(phenylmethoxy)butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-(3-hydroxypropoxy)-1,4-bis(phenylmethoxy)butan-2-ol
PubChem CID121493935
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name(2R,3S)-3-(3-hydroxypropoxy)-1,4-bis(phenylmethoxy)butan-2-ol
SMILESOCCCO[C@@H](COCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C21H28O5/c22-12-7-13-26-21(17-25-15-19-10-5-2-6-11-19)20(23)16-24-14-18-8-3-1-4-9-18/h1-6,8-11,20-23H,7,12-17H2/t20-,21+/m1/s1
InChIKeyJHHFJJABQIFOSH-RTWAWAEBSA-N
XLogP2.55
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2,4-bis(phenylmethoxy)butane-1,3-diol
CID 14303090
(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667
(4S)-5-phenylmethoxypentane-1,4-diol
CID 13181690
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
2-[(2S)-1-phenylmethoxypropan-2-yl]oxyethanol
CID 165127908
2-[(2R,3S)-3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl]oxyphenol
CID 10644340
[(2S,3S)-3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 101029598
(2S,3S,4R)-3,5-bis(phenylmethoxy)pentane-1,2,4-triol
CID 101350837
(2R,3R)-2-methyl-4-phenylmethoxybutane-1,3-diol
CID 13112308
2-phenylmethoxyethane-1,1-diol
CID 59866645
(2S,3S)-3-bromo-1,4-bis(phenylmethoxy)butan-2-ol
CID 101083353
(2R,3S)-3-amino-1,4-bis(phenylmethoxy)butan-2-ol
CID 10881156

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(3-hydroxypropoxy)-1,4-bis(phenylmethoxy)butan-2-ol?
The IUPAC name of (2R,3S)-3-(3-hydroxypropoxy)-1,4-bis(phenylmethoxy)butan-2-ol (CID 121493935) is (2R,3S)-3-(3-hydroxypropoxy)-1,4-bis(phenylmethoxy)butan-2-ol.
What is the SMILES notation for (2R,3S)-3-(3-hydroxypropoxy)-1,4-bis(phenylmethoxy)butan-2-ol?
The canonical SMILES for (2R,3S)-3-(3-hydroxypropoxy)-1,4-bis(phenylmethoxy)butan-2-ol is OCCCO[C@@H](COCc1ccccc1)[C@H](O)COCc1ccccc1.
What is the InChIKey of (2R,3S)-3-(3-hydroxypropoxy)-1,4-bis(phenylmethoxy)butan-2-ol?
The InChIKey is JHHFJJABQIFOSH-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H28O5/c22-12-7-13-26-21(17-25-15-19-10-5-2-6-11-19)20(23)16-24-14-18-8-3-1-4-9-18/h1-6,8-11,20-23H,7,12-17H2/t20-,21+/m1/s1.
What are the key properties of (2R,3S)-3-(3-hydroxypropoxy)-1,4-bis(phenylmethoxy)butan-2-ol?
(2R,3S)-3-(3-hydroxypropoxy)-1,4-bis(phenylmethoxy)butan-2-ol has a molecular weight of 360.45 g/mol, XLogP of 2.55, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(3-hydroxypropoxy)-1,4-bis(phenylmethoxy)butan-2-ol is sourced from PubChem (CID 121493935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).