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

C34H40O7 — CID 122362384

IUPACmethyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(OCC=C(C)C)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccc(O)c(CC=C(C)C)c1
InChIInChI=1S/C34H40O7/c1-21(2)8-11-25-19-27(13-14-28(25)35)30-31(36)32(37)41-34(30,33(38)39-7)20-24-10-15-29(40-17-16-23(5)6)26(18-24)12-9-22(3)4/h8-10,13-16,18-19,35-36H,11-12,17,20H2,1-7H3/t34-/m1/s1
InChIKeyJVGHLVVSVMSKDD-UUWRZZSWSA-N
MW560.69 g/mol
LogP6.74
Rot. Bonds11

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

methyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate (PubChem CID 122362384) has the molecular formula C34H40O7 and a molecular weight of 560.69 g/mol. Its IUPAC name is methyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate
PubChem CID122362384
Molecular FormulaC34H40O7
Molecular Weight560.69 g/mol
Exact Mass560.28
IUPAC Namemethyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(OCC=C(C)C)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccc(O)c(CC=C(C)C)c1
InChIInChI=1S/C34H40O7/c1-21(2)8-11-25-19-27(13-14-28(25)35)30-31(36)32(37)41-34(30,33(38)39-7)20-24-10-15-29(40-17-16-23(5)6)26(18-24)12-9-22(3)4/h8-10,13-16,18-19,35-36H,11-12,17,20H2,1-7H3/t34-/m1/s1
InChIKeyJVGHLVVSVMSKDD-UUWRZZSWSA-N
XLogP6.74
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate?
The IUPAC name of methyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate (CID 122362384) is methyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate?
The canonical SMILES for methyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate is COC(=O)[C@]1(Cc2ccc(OCC=C(C)C)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccc(O)c(CC=C(C)C)c1.
What is the InChIKey of methyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate?
The InChIKey is JVGHLVVSVMSKDD-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H40O7/c1-21(2)8-11-25-19-27(13-14-28(25)35)30-31(36)32(37)41-34(30,33(38)39-7)20-24-10-15-29(40-17-16-23(5)6)26(18-24)12-9-22(3)4/h8-10,13-16,18-19,35-36H,11-12,17,20H2,1-7H3/t34-/m1/s1.
What are the key properties of methyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate?
methyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate has a molecular weight of 560.69 g/mol, XLogP of 6.74, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate is sourced from PubChem (CID 122362384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).