3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one

C22H26O6 — CID 1286

IUPAC3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
SMILESCOc1ccc(CC2COC(=O)C2Cc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C22H26O6/c1-24-18-7-5-14(11-20(18)26-3)9-16-13-28-22(23)17(16)10-15-6-8-19(25-2)21(12-15)27-4/h5-8,11-12,16-17H,9-10,13H2,1-4H3
InChIKeySNAOLIMFHAAIER-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.30
Rot. Bonds8

About 3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one

3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one (PubChem CID 1286) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is 3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
PubChem CID1286
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
SMILESCOc1ccc(CC2COC(=O)C2Cc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C22H26O6/c1-24-18-7-5-14(11-20(18)26-3)9-16-13-28-22(23)17(16)10-15-6-8-19(25-2)21(12-15)27-4/h5-8,11-12,16-17H,9-10,13H2,1-4H3
InChIKeySNAOLIMFHAAIER-UHFFFAOYSA-N
XLogP3.30
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one?
The IUPAC name of 3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one (CID 1286) is 3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one.
What is the SMILES notation for 3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one?
The canonical SMILES for 3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one is COc1ccc(CC2COC(=O)C2Cc2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one?
The InChIKey is SNAOLIMFHAAIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6/c1-24-18-7-5-14(11-20(18)26-3)9-16-13-28-22(23)17(16)10-15-6-8-19(25-2)21(12-15)27-4/h5-8,11-12,16-17H,9-10,13H2,1-4H3.
What are the key properties of 3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one?
3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one has a molecular weight of 386.44 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 1286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).