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

C34H40O9 — CID 139635703

IUPACmethyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-5-oxofuran-2-carboxylate
SMILESCOC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OC2CCCCO2)=C1c1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C34H40O9/c1-22(2)10-12-25-20-23(11-17-27(25)35)21-34(33(37)38-3)30(31(32(36)43-34)42-29-9-5-7-19-40-29)24-13-15-26(16-14-24)41-28-8-4-6-18-39-28/h10-11,13-17,20,28-29,35H,4-9,12,18-19,21H2,1-3H3
InChIKeyNNCVOSRKPIHDIY-UHFFFAOYSA-N
MW592.69 g/mol
LogP5.77
Rot. Bonds10

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

methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-5-oxofuran-2-carboxylate (PubChem CID 139635703) has the molecular formula C34H40O9 and a molecular weight of 592.69 g/mol. Its IUPAC name is methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-5-oxofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-5-oxofuran-2-carboxylate
PubChem CID139635703
Molecular FormulaC34H40O9
Molecular Weight592.69 g/mol
Exact Mass592.27
IUPAC Namemethyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-5-oxofuran-2-carboxylate
SMILESCOC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OC2CCCCO2)=C1c1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C34H40O9/c1-22(2)10-12-25-20-23(11-17-27(25)35)21-34(33(37)38-3)30(31(32(36)43-34)42-29-9-5-7-19-40-29)24-13-15-26(16-14-24)41-28-8-4-6-18-39-28/h10-11,13-17,20,28-29,35H,4-9,12,18-19,21H2,1-3H3
InChIKeyNNCVOSRKPIHDIY-UHFFFAOYSA-N
XLogP5.77
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxo-4-sulfooxyfuran-2-carboxylate
CID 24861908
methyl (2S)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-(4-sulfooxyphenyl)furan-2-carboxylate
CID 163150116
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
methyl 2-hydroxy-4-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
CID 156581127
methyl (2S)-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate
CID 38348479
(E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-[3-(3-methylbut-2-enyl)-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 11547723
N-methyl-1-[4-(oxan-2-yloxy)phenyl]methanamine
CID 171418961
(2R)-2-(4-phenylphenoxy)oxane
CID 95989396
4-(oxan-2-yloxy)benzoic acid
CID 11183645
[4-(oxan-2-yloxy)phenyl]methyl prop-2-enoate
CID 19421220
4-(oxan-2-yloxy)phenol
CID 11745519
4-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenol
CID 102202688

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-5-oxofuran-2-carboxylate?
The IUPAC name of methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-5-oxofuran-2-carboxylate (CID 139635703) is methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-5-oxofuran-2-carboxylate.
What is the SMILES notation for methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-5-oxofuran-2-carboxylate?
The canonical SMILES for methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-5-oxofuran-2-carboxylate is COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OC2CCCCO2)=C1c1ccc(OC2CCCCO2)cc1.
What is the InChIKey of methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-5-oxofuran-2-carboxylate?
The InChIKey is NNCVOSRKPIHDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O9/c1-22(2)10-12-25-20-23(11-17-27(25)35)21-34(33(37)38-3)30(31(32(36)43-34)42-29-9-5-7-19-40-29)24-13-15-26(16-14-24)41-28-8-4-6-18-39-28/h10-11,13-17,20,28-29,35H,4-9,12,18-19,21H2,1-3H3.
What are the key properties of methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-5-oxofuran-2-carboxylate?
methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-5-oxofuran-2-carboxylate has a molecular weight of 592.69 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-5-oxofuran-2-carboxylate is sourced from PubChem (CID 139635703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).