[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] furan-2-carboxylate

C26H28O7 — CID 71712723

IUPAC[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] furan-2-carboxylate
SMILESCOc1ccc(C[C@H]2COC[C@@H]2Cc2ccc(OC(=O)c3ccco3)c(OC)c2)cc1OC
InChIInChI=1S/C26H28O7/c1-28-21-8-6-17(13-24(21)29-2)11-19-15-31-16-20(19)12-18-7-9-22(25(14-18)30-3)33-26(27)23-5-4-10-32-23/h4-10,13-14,19-20H,11-12,15-16H2,1-3H3/t19-,20-/m0/s1
InChIKeyQUYUEWPTJHPDMY-PMACEKPBSA-N
MW452.50 g/mol
LogP4.57
Rot. Bonds9

About [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] furan-2-carboxylate

[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] furan-2-carboxylate (PubChem CID 71712723) has the molecular formula C26H28O7 and a molecular weight of 452.50 g/mol. Its IUPAC name is [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] furan-2-carboxylate
PubChem CID71712723
Molecular FormulaC26H28O7
Molecular Weight452.50 g/mol
Exact Mass452.18
IUPAC Name[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] furan-2-carboxylate
SMILESCOc1ccc(C[C@H]2COC[C@@H]2Cc2ccc(OC(=O)c3ccco3)c(OC)c2)cc1OC
InChIInChI=1S/C26H28O7/c1-28-21-8-6-17(13-24(21)29-2)11-19-15-31-16-20(19)12-18-7-9-22(25(14-18)30-3)33-26(27)23-5-4-10-32-23/h4-10,13-14,19-20H,11-12,15-16H2,1-3H3/t19-,20-/m0/s1
InChIKeyQUYUEWPTJHPDMY-PMACEKPBSA-N
XLogP4.57
TPSA76.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] furan-2-carboxylate?
The IUPAC name of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] furan-2-carboxylate (CID 71712723) is [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] furan-2-carboxylate?
The canonical SMILES for [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] furan-2-carboxylate is COc1ccc(C[C@H]2COC[C@@H]2Cc2ccc(OC(=O)c3ccco3)c(OC)c2)cc1OC.
What is the InChIKey of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] furan-2-carboxylate?
The InChIKey is QUYUEWPTJHPDMY-PMACEKPBSA-N. The full InChI is InChI=1S/C26H28O7/c1-28-21-8-6-17(13-24(21)29-2)11-19-15-31-16-20(19)12-18-7-9-22(25(14-18)30-3)33-26(27)23-5-4-10-32-23/h4-10,13-14,19-20H,11-12,15-16H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] furan-2-carboxylate?
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] furan-2-carboxylate has a molecular weight of 452.50 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] furan-2-carboxylate is sourced from PubChem (CID 71712723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).