4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-(bromomethyl)oxolan-2-one

C24H29BrO8 — CID 19611747

IUPAC4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-(bromomethyl)oxolan-2-one
SMILESCOc1cc(C(c2cc(OC)c(OC)c(OC)c2)C2COC(=O)C2CBr)cc(OC)c1OC
InChIInChI=1S/C24H29BrO8/c1-27-17-7-13(8-18(28-2)22(17)31-5)21(16-12-33-24(26)15(16)11-25)14-9-19(29-3)23(32-6)20(10-14)30-4/h7-10,15-16,21H,11-12H2,1-6H3
InChIKeyMODRMYMSDVVJTD-UHFFFAOYSA-N
MW525.39 g/mol
LogP4.05
Rot. Bonds10

About 4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-(bromomethyl)oxolan-2-one

4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-(bromomethyl)oxolan-2-one (PubChem CID 19611747) has the molecular formula C24H29BrO8 and a molecular weight of 525.39 g/mol. Its IUPAC name is 4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-(bromomethyl)oxolan-2-one.

Molecular Properties

Compound Name4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-(bromomethyl)oxolan-2-one
PubChem CID19611747
Molecular FormulaC24H29BrO8
Molecular Weight525.39 g/mol
Exact Mass524.10
IUPAC Name4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-(bromomethyl)oxolan-2-one
SMILESCOc1cc(C(c2cc(OC)c(OC)c(OC)c2)C2COC(=O)C2CBr)cc(OC)c1OC
InChIInChI=1S/C24H29BrO8/c1-27-17-7-13(8-18(28-2)22(17)31-5)21(16-12-33-24(26)15(16)11-25)14-9-19(29-3)23(32-6)20(10-14)30-4/h7-10,15-16,21H,11-12H2,1-6H3
InChIKeyMODRMYMSDVVJTD-UHFFFAOYSA-N
XLogP4.05
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.39
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-(bromomethyl)oxolan-2-one?
The IUPAC name of 4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-(bromomethyl)oxolan-2-one (CID 19611747) is 4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-(bromomethyl)oxolan-2-one.
What is the SMILES notation for 4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-(bromomethyl)oxolan-2-one?
The canonical SMILES for 4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-(bromomethyl)oxolan-2-one is COc1cc(C(c2cc(OC)c(OC)c(OC)c2)C2COC(=O)C2CBr)cc(OC)c1OC.
What is the InChIKey of 4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-(bromomethyl)oxolan-2-one?
The InChIKey is MODRMYMSDVVJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrO8/c1-27-17-7-13(8-18(28-2)22(17)31-5)21(16-12-33-24(26)15(16)11-25)14-9-19(29-3)23(32-6)20(10-14)30-4/h7-10,15-16,21H,11-12H2,1-6H3.
What are the key properties of 4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-(bromomethyl)oxolan-2-one?
4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-(bromomethyl)oxolan-2-one has a molecular weight of 525.39 g/mol, XLogP of 4.05, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-(bromomethyl)oxolan-2-one is sourced from PubChem (CID 19611747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).