methyl (3S,4S)-3-formyl-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate

C19H22O7 — CID 102285661

IUPACmethyl (3S,4S)-3-formyl-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCOC(=O)C1=COC(C)[C@@H](C=O)[C@@H]1CC(=O)OCCc1ccc(O)cc1
InChIInChI=1S/C19H22O7/c1-12-16(10-20)15(17(11-26-12)19(23)24-2)9-18(22)25-8-7-13-3-5-14(21)6-4-13/h3-6,10-12,15-16,21H,7-9H2,1-2H3/t12?,15-,16+/m0/s1
InChIKeyHBYWSTUEWLEPMS-FFPFEORLSA-N
MW362.38 g/mol
LogP1.77
Rot. Bonds7

About methyl (3S,4S)-3-formyl-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate

methyl (3S,4S)-3-formyl-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 102285661) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is methyl (3S,4S)-3-formyl-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-3-formyl-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID102285661
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Namemethyl (3S,4S)-3-formyl-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCOC(=O)C1=COC(C)[C@@H](C=O)[C@@H]1CC(=O)OCCc1ccc(O)cc1
InChIInChI=1S/C19H22O7/c1-12-16(10-20)15(17(11-26-12)19(23)24-2)9-18(22)25-8-7-13-3-5-14(21)6-4-13/h3-6,10-12,15-16,21H,7-9H2,1-2H3/t12?,15-,16+/m0/s1
InChIKeyHBYWSTUEWLEPMS-FFPFEORLSA-N
XLogP1.77
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-(hydroxymethyl)-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 162934105
methyl (3S,4S)-2-(acetyloxymethyl)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-formyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102285665
calcium 2-(3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl)acetic acid
CID 54606827
methyl (4S,5Z,6R)-5-ethylidene-6-hydroxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate
CID 137487767
methyl (2S,3R,4S)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-3-(2-oxoethyl)-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 139595592
methyl (2R,3S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 132501730
methyl (4S,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 162947193
methyl (4S,5E,6S)-5-ethylidene-6-[(2S,3R,4S,5S,6R)-6-[[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate
CID 10772084
(4S)-4-amino-5-[[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]oxy]-5-oxopentanoic acid
CID 126711422
methyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate
CID 131801244
methyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 118258691
methyl (4R,5Z,6R)-5-ethylidene-4-[2-oxo-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 125040210

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3-formyl-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of methyl (3S,4S)-3-formyl-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate (CID 102285661) is methyl (3S,4S)-3-formyl-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for methyl (3S,4S)-3-formyl-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for methyl (3S,4S)-3-formyl-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate is COC(=O)C1=COC(C)[C@@H](C=O)[C@@H]1CC(=O)OCCc1ccc(O)cc1.
What is the InChIKey of methyl (3S,4S)-3-formyl-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is HBYWSTUEWLEPMS-FFPFEORLSA-N. The full InChI is InChI=1S/C19H22O7/c1-12-16(10-20)15(17(11-26-12)19(23)24-2)9-18(22)25-8-7-13-3-5-14(21)6-4-13/h3-6,10-12,15-16,21H,7-9H2,1-2H3/t12?,15-,16+/m0/s1.
What are the key properties of methyl (3S,4S)-3-formyl-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate?
methyl (3S,4S)-3-formyl-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 362.38 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-3-formyl-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 102285661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).