methyl (2S,3R)-3-[(2S)-2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoate

C21H22O6 — CID 118899840

IUPACmethyl (2S,3R)-3-[(2S)-2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)[C@@H](O)c1ccc2c(c1)O[C@H](c1ccc(O)c(C=O)c1)CC2
InChIInChI=1S/C21H22O6/c1-12(21(25)26-2)20(24)15-4-3-13-6-8-18(27-19(13)10-15)14-5-7-17(23)16(9-14)11-22/h3-5,7,9-12,18,20,23-24H,6,8H2,1-2H3/t12-,18-,20+/m0/s1
InChIKeyMZWVRPKCRGFUEC-FOPRYUNUSA-N
MW370.40 g/mol
LogP3.11
Rot. Bonds5

About methyl (2S,3R)-3-[(2S)-2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoate

methyl (2S,3R)-3-[(2S)-2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoate (PubChem CID 118899840) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is methyl (2S,3R)-3-[(2S)-2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[(2S)-2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoate
PubChem CID118899840
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Namemethyl (2S,3R)-3-[(2S)-2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)[C@@H](O)c1ccc2c(c1)O[C@H](c1ccc(O)c(C=O)c1)CC2
InChIInChI=1S/C21H22O6/c1-12(21(25)26-2)20(24)15-4-3-13-6-8-18(27-19(13)10-15)14-5-7-17(23)16(9-14)11-22/h3-5,7,9-12,18,20,23-24H,6,8H2,1-2H3/t12-,18-,20+/m0/s1
InChIKeyMZWVRPKCRGFUEC-FOPRYUNUSA-N
XLogP3.11
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[(2S)-2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoate?
The IUPAC name of methyl (2S,3R)-3-[(2S)-2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoate (CID 118899840) is methyl (2S,3R)-3-[(2S)-2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl (2S,3R)-3-[(2S)-2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl (2S,3R)-3-[(2S)-2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoate is COC(=O)[C@@H](C)[C@@H](O)c1ccc2c(c1)O[C@H](c1ccc(O)c(C=O)c1)CC2.
What is the InChIKey of methyl (2S,3R)-3-[(2S)-2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoate?
The InChIKey is MZWVRPKCRGFUEC-FOPRYUNUSA-N. The full InChI is InChI=1S/C21H22O6/c1-12(21(25)26-2)20(24)15-4-3-13-6-8-18(27-19(13)10-15)14-5-7-17(23)16(9-14)11-22/h3-5,7,9-12,18,20,23-24H,6,8H2,1-2H3/t12-,18-,20+/m0/s1.
What are the key properties of methyl (2S,3R)-3-[(2S)-2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoate?
methyl (2S,3R)-3-[(2S)-2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoate has a molecular weight of 370.40 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[(2S)-2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 118899840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).