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

C27H29NO6 — CID 71712722

IUPAC[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
SMILESCOc1ccc(C[C@H]2COC[C@@H]2Cc2ccc(OC(=O)c3cccnc3)c(OC)c2)cc1OC
InChIInChI=1S/C27H29NO6/c1-30-23-8-6-18(13-25(23)31-2)11-21-16-33-17-22(21)12-19-7-9-24(26(14-19)32-3)34-27(29)20-5-4-10-28-15-20/h4-10,13-15,21-22H,11-12,16-17H2,1-3H3/t21-,22-/m0/s1
InChIKeyNBJZYJYHRLQGQO-VXKWHMMOSA-N
MW463.53 g/mol
LogP4.37
Rot. Bonds9

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

[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] pyridine-3-carboxylate (PubChem CID 71712722) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
PubChem CID71712722
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Name[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
SMILESCOc1ccc(C[C@H]2COC[C@@H]2Cc2ccc(OC(=O)c3cccnc3)c(OC)c2)cc1OC
InChIInChI=1S/C27H29NO6/c1-30-23-8-6-18(13-25(23)31-2)11-21-16-33-17-22(21)12-19-7-9-24(26(14-19)32-3)34-27(29)20-5-4-10-28-15-20/h4-10,13-15,21-22H,11-12,16-17H2,1-3H3/t21-,22-/m0/s1
InChIKeyNBJZYJYHRLQGQO-VXKWHMMOSA-N
XLogP4.37
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.37
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] pyridine-3-carboxylate?
The IUPAC name of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] pyridine-3-carboxylate (CID 71712722) is [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] pyridine-3-carboxylate is COc1ccc(C[C@H]2COC[C@@H]2Cc2ccc(OC(=O)c3cccnc3)c(OC)c2)cc1OC.
What is the InChIKey of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] pyridine-3-carboxylate?
The InChIKey is NBJZYJYHRLQGQO-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H29NO6/c1-30-23-8-6-18(13-25(23)31-2)11-21-16-33-17-22(21)12-19-7-9-24(26(14-19)32-3)34-27(29)20-5-4-10-28-15-20/h4-10,13-15,21-22H,11-12,16-17H2,1-3H3/t21-,22-/m0/s1.
What are the key properties of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] pyridine-3-carboxylate?
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] pyridine-3-carboxylate has a molecular weight of 463.53 g/mol, XLogP of 4.37, 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] pyridine-3-carboxylate is sourced from PubChem (CID 71712722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).