[(2R)-2-(hydroxymethyl)-3-[4-(methoxymethoxy)-3-phenylmethoxyphenyl]propyl] acetate

C21H26O6 — CID 71574866

IUPAC[(2R)-2-(hydroxymethyl)-3-[4-(methoxymethoxy)-3-phenylmethoxyphenyl]propyl] acetate
SMILESCOCOc1ccc(C[C@H](CO)COC(C)=O)cc1OCc1ccccc1
InChIInChI=1S/C21H26O6/c1-16(23)25-14-19(12-22)10-18-8-9-20(27-15-24-2)21(11-18)26-13-17-6-4-3-5-7-17/h3-9,11,19,22H,10,12-15H2,1-2H3/t19-/m1/s1
InChIKeyXNQKUXKDYYZCFQ-LJQANCHMSA-N
MW374.43 g/mol
LogP2.96
Rot. Bonds11

About [(2R)-2-(hydroxymethyl)-3-[4-(methoxymethoxy)-3-phenylmethoxyphenyl]propyl] acetate

[(2R)-2-(hydroxymethyl)-3-[4-(methoxymethoxy)-3-phenylmethoxyphenyl]propyl] acetate (PubChem CID 71574866) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is [(2R)-2-(hydroxymethyl)-3-[4-(methoxymethoxy)-3-phenylmethoxyphenyl]propyl] acetate.

Molecular Properties

Compound Name[(2R)-2-(hydroxymethyl)-3-[4-(methoxymethoxy)-3-phenylmethoxyphenyl]propyl] acetate
PubChem CID71574866
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name[(2R)-2-(hydroxymethyl)-3-[4-(methoxymethoxy)-3-phenylmethoxyphenyl]propyl] acetate
SMILESCOCOc1ccc(C[C@H](CO)COC(C)=O)cc1OCc1ccccc1
InChIInChI=1S/C21H26O6/c1-16(23)25-14-19(12-22)10-18-8-9-20(27-15-24-2)21(11-18)26-13-17-6-4-3-5-7-17/h3-9,11,19,22H,10,12-15H2,1-2H3/t19-/m1/s1
InChIKeyXNQKUXKDYYZCFQ-LJQANCHMSA-N
XLogP2.96
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[3,4-bis(phenylmethoxy)phenyl]propan-1-ol;hydrochloride
CID 170893088
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxypropanoate
CID 23238101
3-chloro-4-(3-methoxy-4-phenylmethoxyphenyl)butan-2-one
CID 82185007
2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]butanoic acid
CID 175151387
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-propanoyloxypropanoate
CID 123604883
[(2R)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate
CID 11475317
methyl (2S)-2-amino-3-[4-(methylcarbamoyloxy)-3-phenylmethoxyphenyl]propanoate;hydrochloride
CID 173105061
[(2R)-2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl] acetate
CID 11832292
[3,4-bis(methoxymethoxy)phenyl]methyl-triphenylphosphanium
CID 22381105
3-[3,4-bis(phenylmethoxy)phenyl]-2-(dibenzylamino)propanoic acid
CID 146659614
3,5-bis(methoxymethoxy)-4-phenylmethoxybenzoic acid
CID 24899884
methyl 5-methoxy-2-(methoxymethoxy)-4-phenylmethoxybenzoate
CID 10936482

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(hydroxymethyl)-3-[4-(methoxymethoxy)-3-phenylmethoxyphenyl]propyl] acetate?
The IUPAC name of [(2R)-2-(hydroxymethyl)-3-[4-(methoxymethoxy)-3-phenylmethoxyphenyl]propyl] acetate (CID 71574866) is [(2R)-2-(hydroxymethyl)-3-[4-(methoxymethoxy)-3-phenylmethoxyphenyl]propyl] acetate.
What is the SMILES notation for [(2R)-2-(hydroxymethyl)-3-[4-(methoxymethoxy)-3-phenylmethoxyphenyl]propyl] acetate?
The canonical SMILES for [(2R)-2-(hydroxymethyl)-3-[4-(methoxymethoxy)-3-phenylmethoxyphenyl]propyl] acetate is COCOc1ccc(C[C@H](CO)COC(C)=O)cc1OCc1ccccc1.
What is the InChIKey of [(2R)-2-(hydroxymethyl)-3-[4-(methoxymethoxy)-3-phenylmethoxyphenyl]propyl] acetate?
The InChIKey is XNQKUXKDYYZCFQ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26O6/c1-16(23)25-14-19(12-22)10-18-8-9-20(27-15-24-2)21(11-18)26-13-17-6-4-3-5-7-17/h3-9,11,19,22H,10,12-15H2,1-2H3/t19-/m1/s1.
What are the key properties of [(2R)-2-(hydroxymethyl)-3-[4-(methoxymethoxy)-3-phenylmethoxyphenyl]propyl] acetate?
[(2R)-2-(hydroxymethyl)-3-[4-(methoxymethoxy)-3-phenylmethoxyphenyl]propyl] acetate has a molecular weight of 374.43 g/mol, XLogP of 2.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(hydroxymethyl)-3-[4-(methoxymethoxy)-3-phenylmethoxyphenyl]propyl] acetate is sourced from PubChem (CID 71574866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).