methyl (2S)-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate

C20H18O7 — CID 38348479

IUPACmethyl (2S)-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(O)cc2)OC(=O)C(OC)=C1c1ccc(O)cc1
InChIInChI=1S/C20H18O7/c1-25-17-16(13-5-9-15(22)10-6-13)20(19(24)26-2,27-18(17)23)11-12-3-7-14(21)8-4-12/h3-10,21-22H,11H2,1-2H3/t20-/m0/s1
InChIKeyDYMYDSWEIIXYNX-FQEVSTJZSA-N
MW370.36 g/mol
LogP2.17
Rot. Bonds5

About methyl (2S)-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate

methyl (2S)-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate (PubChem CID 38348479) has the molecular formula C20H18O7 and a molecular weight of 370.36 g/mol. Its IUPAC name is methyl (2S)-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate
PubChem CID38348479
Molecular FormulaC20H18O7
Molecular Weight370.36 g/mol
Exact Mass370.11
IUPAC Namemethyl (2S)-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(O)cc2)OC(=O)C(OC)=C1c1ccc(O)cc1
InChIInChI=1S/C20H18O7/c1-25-17-16(13-5-9-15(22)10-6-13)20(19(24)26-2,27-18(17)23)11-12-3-7-14(21)8-4-12/h3-10,21-22H,11H2,1-2H3/t20-/m0/s1
InChIKeyDYMYDSWEIIXYNX-FQEVSTJZSA-N
XLogP2.17
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate?
The IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate (CID 38348479) is methyl (2S)-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate.
What is the SMILES notation for methyl (2S)-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate?
The canonical SMILES for methyl (2S)-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate is COC(=O)[C@@]1(Cc2ccc(O)cc2)OC(=O)C(OC)=C1c1ccc(O)cc1.
What is the InChIKey of methyl (2S)-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate?
The InChIKey is DYMYDSWEIIXYNX-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H18O7/c1-25-17-16(13-5-9-15(22)10-6-13)20(19(24)26-2,27-18(17)23)11-12-3-7-14(21)8-4-12/h3-10,21-22H,11H2,1-2H3/t20-/m0/s1.
What are the key properties of methyl (2S)-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate?
methyl (2S)-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate has a molecular weight of 370.36 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate is sourced from PubChem (CID 38348479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).