[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate

C23H26O7 — CID 23259398

IUPAC[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate
SMILESCOc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OC(C)=O)c(OC)c2)cc1OC
InChIInChI=1S/C23H26O7/c1-14(24)30-20-8-6-16(12-22(20)28-4)10-18-17(13-29-23(18)25)9-15-5-7-19(26-2)21(11-15)27-3/h5-8,11-12,17-18H,9-10,13H2,1-4H3/t17-,18+/m0/s1
InChIKeyHKCGEUVLMDJSGX-ZWKOTPCHSA-N
MW414.45 g/mol
LogP3.21
Rot. Bonds8

About [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate

[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate (PubChem CID 23259398) has the molecular formula C23H26O7 and a molecular weight of 414.45 g/mol. Its IUPAC name is [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate
PubChem CID23259398
Molecular FormulaC23H26O7
Molecular Weight414.45 g/mol
Exact Mass414.17
IUPAC Name[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate
SMILESCOc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OC(C)=O)c(OC)c2)cc1OC
InChIInChI=1S/C23H26O7/c1-14(24)30-20-8-6-16(12-22(20)28-4)10-18-17(13-29-23(18)25)9-15-5-7-19(26-2)21(11-15)27-3/h5-8,11-12,17-18H,9-10,13H2,1-4H3/t17-,18+/m0/s1
InChIKeyHKCGEUVLMDJSGX-ZWKOTPCHSA-N
XLogP3.21
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.21
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]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate (CID 23259398) is [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate is COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OC(C)=O)c(OC)c2)cc1OC.
What is the InChIKey of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate?
The InChIKey is HKCGEUVLMDJSGX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H26O7/c1-14(24)30-20-8-6-16(12-22(20)28-4)10-18-17(13-29-23(18)25)9-15-5-7-19(26-2)21(11-15)27-3/h5-8,11-12,17-18H,9-10,13H2,1-4H3/t17-,18+/m0/s1.
What are the key properties of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate?
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate has a molecular weight of 414.45 g/mol, XLogP of 3.21, 8 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]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 23259398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).