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

C25H32O6 — CID 71712571

IUPAC[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] butanoate
SMILESCCCC(=O)Oc1ccc(C[C@H]2COC[C@@H]2Cc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C25H32O6/c1-5-6-25(26)31-22-10-8-18(14-24(22)29-4)12-20-16-30-15-19(20)11-17-7-9-21(27-2)23(13-17)28-3/h7-10,13-14,19-20H,5-6,11-12,15-16H2,1-4H3/t19-,20-/m0/s1
InChIKeyDVJCFPKCPZBKIY-PMACEKPBSA-N
MW428.53 g/mol
LogP4.47
Rot. Bonds10

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

[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] butanoate (PubChem CID 71712571) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] butanoate.

Molecular Properties

Compound Name[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] butanoate
PubChem CID71712571
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] butanoate
SMILESCCCC(=O)Oc1ccc(C[C@H]2COC[C@@H]2Cc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C25H32O6/c1-5-6-25(26)31-22-10-8-18(14-24(22)29-4)12-20-16-30-15-19(20)11-17-7-9-21(27-2)23(13-17)28-3/h7-10,13-14,19-20H,5-6,11-12,15-16H2,1-4H3/t19-,20-/m0/s1
InChIKeyDVJCFPKCPZBKIY-PMACEKPBSA-N
XLogP4.47
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 71712574
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 71712575
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 3,3-dimethylbutanoate
CID 71714075
(3R,4R)-3-[(3,4-dimethoxyphenyl)methyl]-4-[[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl]methyl]oxolane
CID 71712872
(3S,4R)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 10993417
[2-methoxy-4-[3-[2-[2-methoxypropan-2-yl(dimethyl)silyl]oxypropan-2-yl-dimethylsilyl]propyl]phenyl] butanoate
CID 123161647
4-[[4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxybenzene-1,3-diol
CID 171905349
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 71714216
(4-ethyl-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
CID 176892680
2-[(3,4-dimethoxyphenyl)methyl]-1,3-dioxolane
CID 24727770
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;propanoate
CID 131742255
(3R,4R)-3-[[3-[5-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 155531872

Frequently Asked Questions

What is the IUPAC name of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] butanoate?
The IUPAC name of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] butanoate (CID 71712571) is [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] butanoate.
What is the SMILES notation for [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] butanoate?
The canonical SMILES for [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] butanoate is CCCC(=O)Oc1ccc(C[C@H]2COC[C@@H]2Cc2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] butanoate?
The InChIKey is DVJCFPKCPZBKIY-PMACEKPBSA-N. The full InChI is InChI=1S/C25H32O6/c1-5-6-25(26)31-22-10-8-18(14-24(22)29-4)12-20-16-30-15-19(20)11-17-7-9-21(27-2)23(13-17)28-3/h7-10,13-14,19-20H,5-6,11-12,15-16H2,1-4H3/t19-,20-/m0/s1.
What are the key properties of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] butanoate?
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] butanoate has a molecular weight of 428.53 g/mol, XLogP of 4.47, 10 rotatable bonds, 0 hydrogen bond donors, and 6 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] butanoate is sourced from PubChem (CID 71712571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).