2-(hydroxymethyl)-3-methoxy-4-[(2R)-1-phenylmethoxypropan-2-yl]oxybenzoic acid

C19H22O6 — CID 174249647

IUPAC2-(hydroxymethyl)-3-methoxy-4-[(2R)-1-phenylmethoxypropan-2-yl]oxybenzoic acid
SMILESCOc1c(O[C@H](C)COCc2ccccc2)ccc(C(=O)O)c1CO
InChIInChI=1S/C19H22O6/c1-13(11-24-12-14-6-4-3-5-7-14)25-17-9-8-15(19(21)22)16(10-20)18(17)23-2/h3-9,13,20H,10-12H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyMVAIGGCQRZBPLG-CYBMUJFWSA-N
MW346.38 g/mol
LogP2.87
Rot. Bonds9

About 2-(hydroxymethyl)-3-methoxy-4-[(2R)-1-phenylmethoxypropan-2-yl]oxybenzoic acid

2-(hydroxymethyl)-3-methoxy-4-[(2R)-1-phenylmethoxypropan-2-yl]oxybenzoic acid (PubChem CID 174249647) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-methoxy-4-[(2R)-1-phenylmethoxypropan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-methoxy-4-[(2R)-1-phenylmethoxypropan-2-yl]oxybenzoic acid
PubChem CID174249647
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name2-(hydroxymethyl)-3-methoxy-4-[(2R)-1-phenylmethoxypropan-2-yl]oxybenzoic acid
SMILESCOc1c(O[C@H](C)COCc2ccccc2)ccc(C(=O)O)c1CO
InChIInChI=1S/C19H22O6/c1-13(11-24-12-14-6-4-3-5-7-14)25-17-9-8-15(19(21)22)16(10-20)18(17)23-2/h3-9,13,20H,10-12H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyMVAIGGCQRZBPLG-CYBMUJFWSA-N
XLogP2.87
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(hydroxymethyl)-3,4-dimethoxyphenyl]-phenylmethanone
CID 58297973
5-[(2S)-1-methoxypropan-2-yl]oxy-2-phenylmethoxybenzoic acid
CID 67487058
4-methoxy-2-methyl-3-phenylmethoxybenzoic acid
CID 141015234
2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-methoxybenzoic acid
CID 44578581
2-[(2S)-1-phenylmethoxypropan-2-yl]oxyethanol
CID 165127908
methanol;2-methylpropoxymethanol;2-methylpropoxymethylbenzene
CID 165070743
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 11459012
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
3,4-dimethoxy-2-[(4-methoxyphenyl)methyl]benzoic acid
CID 11289635
(Z,4S)-4-methyl-5-phenylmethoxypent-2-en-1-ol
CID 13182140
(2R)-2-methyl-1-phenyl-3-phenylmethoxypropan-1-one
CID 12630921

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-methoxy-4-[(2R)-1-phenylmethoxypropan-2-yl]oxybenzoic acid?
The IUPAC name of 2-(hydroxymethyl)-3-methoxy-4-[(2R)-1-phenylmethoxypropan-2-yl]oxybenzoic acid (CID 174249647) is 2-(hydroxymethyl)-3-methoxy-4-[(2R)-1-phenylmethoxypropan-2-yl]oxybenzoic acid.
What is the SMILES notation for 2-(hydroxymethyl)-3-methoxy-4-[(2R)-1-phenylmethoxypropan-2-yl]oxybenzoic acid?
The canonical SMILES for 2-(hydroxymethyl)-3-methoxy-4-[(2R)-1-phenylmethoxypropan-2-yl]oxybenzoic acid is COc1c(O[C@H](C)COCc2ccccc2)ccc(C(=O)O)c1CO.
What is the InChIKey of 2-(hydroxymethyl)-3-methoxy-4-[(2R)-1-phenylmethoxypropan-2-yl]oxybenzoic acid?
The InChIKey is MVAIGGCQRZBPLG-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22O6/c1-13(11-24-12-14-6-4-3-5-7-14)25-17-9-8-15(19(21)22)16(10-20)18(17)23-2/h3-9,13,20H,10-12H2,1-2H3,(H,21,22)/t13-/m1/s1.
What are the key properties of 2-(hydroxymethyl)-3-methoxy-4-[(2R)-1-phenylmethoxypropan-2-yl]oxybenzoic acid?
2-(hydroxymethyl)-3-methoxy-4-[(2R)-1-phenylmethoxypropan-2-yl]oxybenzoic acid has a molecular weight of 346.38 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-methoxy-4-[(2R)-1-phenylmethoxypropan-2-yl]oxybenzoic acid is sourced from PubChem (CID 174249647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).