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

C28H29FO6 — CID 71712575

IUPAC[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-fluorobenzoate
SMILESCOc1ccc(C[C@H]2COC[C@@H]2Cc2ccc(OC(=O)c3ccc(F)cc3)c(OC)c2)cc1OC
InChIInChI=1S/C28H29FO6/c1-31-24-10-4-18(14-26(24)32-2)12-21-16-34-17-22(21)13-19-5-11-25(27(15-19)33-3)35-28(30)20-6-8-23(29)9-7-20/h4-11,14-15,21-22H,12-13,16-17H2,1-3H3/t21-,22-/m0/s1
InChIKeyRVRXJKXMQQXPAJ-VXKWHMMOSA-N
MW480.53 g/mol
LogP5.12
Rot. Bonds9

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

[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-fluorobenzoate (PubChem CID 71712575) has the molecular formula C28H29FO6 and a molecular weight of 480.53 g/mol. Its IUPAC name is [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-fluorobenzoate
PubChem CID71712575
Molecular FormulaC28H29FO6
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC Name[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-fluorobenzoate
SMILESCOc1ccc(C[C@H]2COC[C@@H]2Cc2ccc(OC(=O)c3ccc(F)cc3)c(OC)c2)cc1OC
InChIInChI=1S/C28H29FO6/c1-31-24-10-4-18(14-26(24)32-2)12-21-16-34-17-22(21)13-19-5-11-25(27(15-19)33-3)35-28(30)20-6-8-23(29)9-7-20/h4-11,14-15,21-22H,12-13,16-17H2,1-3H3/t21-,22-/m0/s1
InChIKeyRVRXJKXMQQXPAJ-VXKWHMMOSA-N
XLogP5.12
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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] 4-fluorobenzoate?
The IUPAC name of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-fluorobenzoate (CID 71712575) is [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-fluorobenzoate?
The canonical SMILES for [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-fluorobenzoate is COc1ccc(C[C@H]2COC[C@@H]2Cc2ccc(OC(=O)c3ccc(F)cc3)c(OC)c2)cc1OC.
What is the InChIKey of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-fluorobenzoate?
The InChIKey is RVRXJKXMQQXPAJ-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H29FO6/c1-31-24-10-4-18(14-26(24)32-2)12-21-16-34-17-22(21)13-19-5-11-25(27(15-19)33-3)35-28(30)20-6-8-23(29)9-7-20/h4-11,14-15,21-22H,12-13,16-17H2,1-3H3/t21-,22-/m0/s1.
What are the key properties of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-fluorobenzoate?
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-fluorobenzoate has a molecular weight of 480.53 g/mol, XLogP of 5.12, 9 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] 4-fluorobenzoate is sourced from PubChem (CID 71712575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).