[4-[(1R,2S)-3-ethoxy-1-hydroxy-2-(2-methoxyphenoxy)-3-oxopropyl]-2-methoxyphenyl] benzoate

C26H26O8 — CID 53242446

IUPAC[4-[(1R,2S)-3-ethoxy-1-hydroxy-2-(2-methoxyphenoxy)-3-oxopropyl]-2-methoxyphenyl] benzoate
SMILESCCOC(=O)[C@@H](Oc1ccccc1OC)[C@H](O)c1ccc(OC(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C26H26O8/c1-4-32-26(29)24(33-20-13-9-8-12-19(20)30-2)23(27)18-14-15-21(22(16-18)31-3)34-25(28)17-10-6-5-7-11-17/h5-16,23-24,27H,4H2,1-3H3/t23-,24+/m1/s1
InChIKeyDTYWUYBCFFHKOP-RPWUZVMVSA-N
MW466.49 g/mol
LogP3.97
Rot. Bonds10

About [4-[(1R,2S)-3-ethoxy-1-hydroxy-2-(2-methoxyphenoxy)-3-oxopropyl]-2-methoxyphenyl] benzoate

[4-[(1R,2S)-3-ethoxy-1-hydroxy-2-(2-methoxyphenoxy)-3-oxopropyl]-2-methoxyphenyl] benzoate (PubChem CID 53242446) has the molecular formula C26H26O8 and a molecular weight of 466.49 g/mol. Its IUPAC name is [4-[(1R,2S)-3-ethoxy-1-hydroxy-2-(2-methoxyphenoxy)-3-oxopropyl]-2-methoxyphenyl] benzoate.

Molecular Properties

Compound Name[4-[(1R,2S)-3-ethoxy-1-hydroxy-2-(2-methoxyphenoxy)-3-oxopropyl]-2-methoxyphenyl] benzoate
PubChem CID53242446
Molecular FormulaC26H26O8
Molecular Weight466.49 g/mol
Exact Mass466.16
IUPAC Name[4-[(1R,2S)-3-ethoxy-1-hydroxy-2-(2-methoxyphenoxy)-3-oxopropyl]-2-methoxyphenyl] benzoate
SMILESCCOC(=O)[C@@H](Oc1ccccc1OC)[C@H](O)c1ccc(OC(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C26H26O8/c1-4-32-26(29)24(33-20-13-9-8-12-19(20)30-2)23(27)18-14-15-21(22(16-18)31-3)34-25(28)17-10-6-5-7-11-17/h5-16,23-24,27H,4H2,1-3H3/t23-,24+/m1/s1
InChIKeyDTYWUYBCFFHKOP-RPWUZVMVSA-N
XLogP3.97
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy)propanoate
CID 99864693
ethyl 3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202
[4-(3-amino-1,2-dihydroxypropyl)-2-methoxyphenyl] 4-fluorobenzoate
CID 170829206
methyl (2S,3S)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate;methyl (2R,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate
CID 139158753
[4-[4-ethoxycarbonyl-7-(3-methoxy-4-methylphenyl)-3,5-dioxoheptyl]-2-methoxyphenyl] benzoate
CID 162094222
ethyl 2-(benzenesulfonamido)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate
CID 139746749
2,2-bis(3,4-dimethoxyphenyl)-1-phenylethanone
CID 71357609
3-amino-2-(3,4-dimethoxyphenyl)-1-phenylpropan-1-one
CID 174884025
[4-(2-aminoethyl)-2-methoxyphenyl] benzoate
CID 14622436
ethyl 2-[hydroxy-(4-methoxy-3-methylphenyl)methyl]butanoate
CID 62393496
3-amino-1-(3,4-dimethoxyphenyl)-2-phenylpropan-1-ol
CID 65186149
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] benzoate
CID 3148086

Frequently Asked Questions

What is the IUPAC name of [4-[(1R,2S)-3-ethoxy-1-hydroxy-2-(2-methoxyphenoxy)-3-oxopropyl]-2-methoxyphenyl] benzoate?
The IUPAC name of [4-[(1R,2S)-3-ethoxy-1-hydroxy-2-(2-methoxyphenoxy)-3-oxopropyl]-2-methoxyphenyl] benzoate (CID 53242446) is [4-[(1R,2S)-3-ethoxy-1-hydroxy-2-(2-methoxyphenoxy)-3-oxopropyl]-2-methoxyphenyl] benzoate.
What is the SMILES notation for [4-[(1R,2S)-3-ethoxy-1-hydroxy-2-(2-methoxyphenoxy)-3-oxopropyl]-2-methoxyphenyl] benzoate?
The canonical SMILES for [4-[(1R,2S)-3-ethoxy-1-hydroxy-2-(2-methoxyphenoxy)-3-oxopropyl]-2-methoxyphenyl] benzoate is CCOC(=O)[C@@H](Oc1ccccc1OC)[C@H](O)c1ccc(OC(=O)c2ccccc2)c(OC)c1.
What is the InChIKey of [4-[(1R,2S)-3-ethoxy-1-hydroxy-2-(2-methoxyphenoxy)-3-oxopropyl]-2-methoxyphenyl] benzoate?
The InChIKey is DTYWUYBCFFHKOP-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H26O8/c1-4-32-26(29)24(33-20-13-9-8-12-19(20)30-2)23(27)18-14-15-21(22(16-18)31-3)34-25(28)17-10-6-5-7-11-17/h5-16,23-24,27H,4H2,1-3H3/t23-,24+/m1/s1.
What are the key properties of [4-[(1R,2S)-3-ethoxy-1-hydroxy-2-(2-methoxyphenoxy)-3-oxopropyl]-2-methoxyphenyl] benzoate?
[4-[(1R,2S)-3-ethoxy-1-hydroxy-2-(2-methoxyphenoxy)-3-oxopropyl]-2-methoxyphenyl] benzoate has a molecular weight of 466.49 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R,2S)-3-ethoxy-1-hydroxy-2-(2-methoxyphenoxy)-3-oxopropyl]-2-methoxyphenyl] benzoate is sourced from PubChem (CID 53242446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).