methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate

C24H24O6 — CID 139583377

IUPACmethyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccccc1
InChIInChI=1S/C24H24O6/c1-15(2)9-11-18-13-16(10-12-19(18)25)14-24(23(28)29-3)20(21(26)22(27)30-24)17-7-5-4-6-8-17/h4-10,12-13,25-26H,11,14H2,1-3H3/t24-/m1/s1
InChIKeyRJSPVDFWIJXQRW-XMMPIXPASA-N
MW408.45 g/mol
LogP3.88
Rot. Bonds6

About methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate

methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate (PubChem CID 139583377) has the molecular formula C24H24O6 and a molecular weight of 408.45 g/mol. Its IUPAC name is methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate
PubChem CID139583377
Molecular FormulaC24H24O6
Molecular Weight408.45 g/mol
Exact Mass408.16
IUPAC Namemethyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccccc1
InChIInChI=1S/C24H24O6/c1-15(2)9-11-18-13-16(10-12-19(18)25)14-24(23(28)29-3)20(21(26)22(27)30-24)17-7-5-4-6-8-17/h4-10,12-13,25-26H,11,14H2,1-3H3/t24-/m1/s1
InChIKeyRJSPVDFWIJXQRW-XMMPIXPASA-N
XLogP3.88
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate?
The IUPAC name of methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate (CID 139583377) is methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate?
The canonical SMILES for methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate is COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccccc1.
What is the InChIKey of methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate?
The InChIKey is RJSPVDFWIJXQRW-XMMPIXPASA-N. The full InChI is InChI=1S/C24H24O6/c1-15(2)9-11-18-13-16(10-12-19(18)25)14-24(23(28)29-3)20(21(26)22(27)30-24)17-7-5-4-6-8-17/h4-10,12-13,25-26H,11,14H2,1-3H3/t24-/m1/s1.
What are the key properties of methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate?
methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate has a molecular weight of 408.45 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate is sourced from PubChem (CID 139583377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).