4-[(2R,3R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-3-methoxybenzaldehyde

C19H22O6 — CID 163996299

IUPAC4-[(2R,3R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-3-methoxybenzaldehyde
SMILESCOc1cc([C@@H](C)[C@H](CO)Oc2ccc(C=O)cc2OC)ccc1O
InChIInChI=1S/C19H22O6/c1-12(14-5-6-15(22)17(9-14)23-2)19(11-21)25-16-7-4-13(10-20)8-18(16)24-3/h4-10,12,19,21-22H,11H2,1-3H3/t12-,19+/m1/s1
InChIKeyUEZLCEFDHZCKTE-BLVKFPJESA-N
MW346.38 g/mol
LogP2.77
Rot. Bonds8

About 4-[(2R,3R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-3-methoxybenzaldehyde

4-[(2R,3R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-3-methoxybenzaldehyde (PubChem CID 163996299) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is 4-[(2R,3R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[(2R,3R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-3-methoxybenzaldehyde
PubChem CID163996299
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name4-[(2R,3R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-3-methoxybenzaldehyde
SMILESCOc1cc([C@@H](C)[C@H](CO)Oc2ccc(C=O)cc2OC)ccc1O
InChIInChI=1S/C19H22O6/c1-12(14-5-6-15(22)17(9-14)23-2)19(11-21)25-16-7-4-13(10-20)8-18(16)24-3/h4-10,12,19,21-22H,11H2,1-3H3/t12-,19+/m1/s1
InChIKeyUEZLCEFDHZCKTE-BLVKFPJESA-N
XLogP2.77
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxybenzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 174683420
4-hydroxy-3-methoxybenzaldehyde;propane-1,2,3-triol
CID 138752381
methyl 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate
CID 73076228
CID 130345281
CID 130345281
4-(diethoxymethyl)-2-methoxyphenol;ethanol;4-hydroxy-3-methoxybenzaldehyde
CID 87710604
2-[4-[2-[4-[1,3-dihydroxy-2-(2-methoxyphenoxy)propyl]-2-methoxyphenoxy]-1,3-dihydroxypropyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 132938044
3-[4-[(1S,2R)-2-ethoxy-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-3-methoxyphenyl]prop-2-enal
CID 162934985
4-hydroxy-3-methoxybenzaldehyde;2-methylpropanoic acid
CID 53442983
(1S,2R)-2-[4-[(1S,2R)-2-[4-[(1S,2R)-2-[4-(1,3-dihydroxypropyl)-2-methoxyphenoxy]-1,3-dihydroxypropyl]-2-methoxyphenoxy]-1,3-dihydroxypropyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 10557230
4-hydroxy-3-methoxybenzaldehyde;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
CID 139058422
4-hydroxy-3-methoxybenzaldehyde;3-methylbutanoic acid
CID 134284747
1,2-dimethoxybenzene;4-hydroxy-3-methoxybenzaldehyde
CID 175414068

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-3-methoxybenzaldehyde?
The IUPAC name of 4-[(2R,3R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-3-methoxybenzaldehyde (CID 163996299) is 4-[(2R,3R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[(2R,3R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-3-methoxybenzaldehyde?
The canonical SMILES for 4-[(2R,3R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-3-methoxybenzaldehyde is COc1cc([C@@H](C)[C@H](CO)Oc2ccc(C=O)cc2OC)ccc1O.
What is the InChIKey of 4-[(2R,3R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-3-methoxybenzaldehyde?
The InChIKey is UEZLCEFDHZCKTE-BLVKFPJESA-N. The full InChI is InChI=1S/C19H22O6/c1-12(14-5-6-15(22)17(9-14)23-2)19(11-21)25-16-7-4-13(10-20)8-18(16)24-3/h4-10,12,19,21-22H,11H2,1-3H3/t12-,19+/m1/s1.
What are the key properties of 4-[(2R,3R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-3-methoxybenzaldehyde?
4-[(2R,3R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-3-methoxybenzaldehyde has a molecular weight of 346.38 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-3-methoxybenzaldehyde is sourced from PubChem (CID 163996299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).