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

C29H32O7 — CID 71712574

IUPAC[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C[C@H]3COC[C@@H]3Cc3ccc(OC)c(OC)c3)cc2OC)cc1
InChIInChI=1S/C29H32O7/c1-31-24-9-7-21(8-10-24)29(30)36-26-12-6-20(16-28(26)34-4)14-23-18-35-17-22(23)13-19-5-11-25(32-2)27(15-19)33-3/h5-12,15-16,22-23H,13-14,17-18H2,1-4H3/t22-,23-/m0/s1
InChIKeyUTKTYGFPMMVFMO-GOTSBHOMSA-N
MW492.57 g/mol
LogP4.99
Rot. Bonds10

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

[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-methoxybenzoate (PubChem CID 71712574) has the molecular formula C29H32O7 and a molecular weight of 492.57 g/mol. Its IUPAC name is [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-methoxybenzoate
PubChem CID71712574
Molecular FormulaC29H32O7
Molecular Weight492.57 g/mol
Exact Mass492.21
IUPAC Name[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C[C@H]3COC[C@@H]3Cc3ccc(OC)c(OC)c3)cc2OC)cc1
InChIInChI=1S/C29H32O7/c1-31-24-9-7-21(8-10-24)29(30)36-26-12-6-20(16-28(26)34-4)14-23-18-35-17-22(23)13-19-5-11-25(32-2)27(15-19)33-3/h5-12,15-16,22-23H,13-14,17-18H2,1-4H3/t22-,23-/m0/s1
InChIKeyUTKTYGFPMMVFMO-GOTSBHOMSA-N
XLogP4.99
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-fluorobenzoate
CID 71712575
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 71714216
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] butanoate
CID 71712571
(3R,4R)-3-[(3,4-dimethoxyphenyl)methyl]-4-[[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl]methyl]oxolane
CID 71712872
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
[4-[[4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 4-(4-methylpiperazin-1-yl)benzoate
CID 15981066
(3S,5S)-3,5-bis[(4-methoxyphenyl)methyl]oxan-4-ol
CID 95987412
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 3,3-dimethylbutanoate
CID 71714075
[2-methoxy-4-(oxiran-2-ylmethyl)phenyl] pyridine-3-carboxylate
CID 44624842
[3-methoxy-4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 118547379
methyl 4-[(3,4-dimethoxyphenyl)methoxy]benzoate
CID 15186062
(3S,4S)-3,4-bis[(3-methoxyphenyl)methyl]oxolane
CID 10267530

Frequently Asked Questions

What is the IUPAC name of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-methoxybenzoate?
The IUPAC name of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-methoxybenzoate (CID 71712574) is [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C[C@H]3COC[C@@H]3Cc3ccc(OC)c(OC)c3)cc2OC)cc1.
What is the InChIKey of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-methoxybenzoate?
The InChIKey is UTKTYGFPMMVFMO-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H32O7/c1-31-24-9-7-21(8-10-24)29(30)36-26-12-6-20(16-28(26)34-4)14-23-18-35-17-22(23)13-19-5-11-25(32-2)27(15-19)33-3/h5-12,15-16,22-23H,13-14,17-18H2,1-4H3/t22-,23-/m0/s1.
What are the key properties of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-methoxybenzoate?
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-methoxybenzoate has a molecular weight of 492.57 g/mol, XLogP of 4.99, 10 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] 4-methoxybenzoate is sourced from PubChem (CID 71712574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).