(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;octanoate

C29H39O8- — CID 131742260

About (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;octanoate

(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;octanoate (PubChem CID 131742260) has the molecular formula C29H39O8- and a molecular weight of 515.62 g/mol. Its IUPAC name is (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;octanoate.

Molecular Properties

• Compound Name: (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;octanoate
• PubChem CID: 131742260
• Molecular Formula: C29H39O8-
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.27
• IUPAC Name: (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;octanoate
• SMILES: CCCCCCCC(=O)[O-].COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O
• InChI: InChI=1S/C21H24O6.C8H16O2/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2;1-2-3-4-5-6-7-8(9)10/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3;2-7H2,1H3,(H,9,10)/p-1/t15-,16+;/m0./s1
• InChIKey: DDTUZMDOOVSQEG-IDVLALEDSA-M
• XLogP: 4.09
• TPSA: 114.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;octanoate?

The IUPAC name of (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;octanoate (CID 131742260) is (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;octanoate.

What is the SMILES notation for (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;octanoate?

The canonical SMILES for (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;octanoate is CCCCCCCC(=O)[O-].COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O.

What is the InChIKey of (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;octanoate?

The InChIKey is DDTUZMDOOVSQEG-IDVLALEDSA-M. The full InChI is InChI=1S/C21H24O6.C8H16O2/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2;1-2-3-4-5-6-7-8(9)10/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3;2-7H2,1H3,(H,9,10)/p-1/t15-,16+;/m0./s1.

What are the key properties of (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;octanoate?

(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;octanoate has a molecular weight of 515.62 g/mol, XLogP of 4.09, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;octanoate is sourced from PubChem (CID 131742260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).