3-[4-[(1S,2R)-2-ethoxy-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-3-methoxyphenyl]prop-2-enal

C22H26O7 — CID 162934985

IUPAC3-[4-[(1S,2R)-2-ethoxy-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-3-methoxyphenyl]prop-2-enal
SMILESCCO[C@H](CO)[C@@H](Oc1ccc(C=CC=O)cc1OC)c1ccc(O)c(OC)c1
InChIInChI=1S/C22H26O7/c1-4-28-21(14-24)22(16-8-9-17(25)19(13-16)26-2)29-18-10-7-15(6-5-11-23)12-20(18)27-3/h5-13,21-22,24-25H,4,14H2,1-3H3/t21-,22+/m1/s1
InChIKeyBSICIQGJYAQPRY-YADHBBJMSA-N
MW402.44 g/mol
LogP3.14
Rot. Bonds11

About 3-[4-[(1S,2R)-2-ethoxy-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-3-methoxyphenyl]prop-2-enal

3-[4-[(1S,2R)-2-ethoxy-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-3-methoxyphenyl]prop-2-enal (PubChem CID 162934985) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is 3-[4-[(1S,2R)-2-ethoxy-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-3-methoxyphenyl]prop-2-enal.

Molecular Properties

Compound Name3-[4-[(1S,2R)-2-ethoxy-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-3-methoxyphenyl]prop-2-enal
PubChem CID162934985
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name3-[4-[(1S,2R)-2-ethoxy-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-3-methoxyphenyl]prop-2-enal
SMILESCCO[C@H](CO)[C@@H](Oc1ccc(C=CC=O)cc1OC)c1ccc(O)c(OC)c1
InChIInChI=1S/C22H26O7/c1-4-28-21(14-24)22(16-8-9-17(25)19(13-16)26-2)29-18-10-7-15(6-5-11-23)12-20(18)27-3/h5-13,21-22,24-25H,4,14H2,1-3H3/t21-,22+/m1/s1
InChIKeyBSICIQGJYAQPRY-YADHBBJMSA-N
XLogP3.14
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 172694499
(1S,2S)-2-[4-[(1S,2R)-1-ethoxy-3-hydroxy-2-(4-hydroxy-3-methoxyphenyl)propyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 134138216
4-[(1S,2S)-1-ethoxy-3-hydroxy-1-[4-[(1S,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-methoxypropan-2-yl]oxy-3-methoxyphenyl]propan-2-yl]-2-methoxyphenol
CID 134142160
4-[(2R,3R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-3-methoxybenzaldehyde
CID 163996299
ethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 145227199
methyl 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate
CID 73076228
4-(diethoxymethyl)-2-methoxyphenol;ethanol;4-hydroxy-3-methoxybenzaldehyde
CID 87710604
(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enal
CID 82362855
4-[(1E,3E)-4-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-2-methoxyphenol
CID 87643823
3-[4-[2-acetyloxy-1-[4-(2-carboxyethenyl)-2-methoxyphenoxy]-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 72799571
(2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienal
CID 12514233
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S,2R)-2-ethoxy-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-3-methoxyphenyl]prop-2-enal?
The IUPAC name of 3-[4-[(1S,2R)-2-ethoxy-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-3-methoxyphenyl]prop-2-enal (CID 162934985) is 3-[4-[(1S,2R)-2-ethoxy-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-3-methoxyphenyl]prop-2-enal.
What is the SMILES notation for 3-[4-[(1S,2R)-2-ethoxy-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-3-methoxyphenyl]prop-2-enal?
The canonical SMILES for 3-[4-[(1S,2R)-2-ethoxy-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-3-methoxyphenyl]prop-2-enal is CCO[C@H](CO)[C@@H](Oc1ccc(C=CC=O)cc1OC)c1ccc(O)c(OC)c1.
What is the InChIKey of 3-[4-[(1S,2R)-2-ethoxy-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-3-methoxyphenyl]prop-2-enal?
The InChIKey is BSICIQGJYAQPRY-YADHBBJMSA-N. The full InChI is InChI=1S/C22H26O7/c1-4-28-21(14-24)22(16-8-9-17(25)19(13-16)26-2)29-18-10-7-15(6-5-11-23)12-20(18)27-3/h5-13,21-22,24-25H,4,14H2,1-3H3/t21-,22+/m1/s1.
What are the key properties of 3-[4-[(1S,2R)-2-ethoxy-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-3-methoxyphenyl]prop-2-enal?
3-[4-[(1S,2R)-2-ethoxy-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-3-methoxyphenyl]prop-2-enal has a molecular weight of 402.44 g/mol, XLogP of 3.14, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S,2R)-2-ethoxy-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-3-methoxyphenyl]prop-2-enal is sourced from PubChem (CID 162934985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).