bis[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl] benzene-1,4-dicarboxylate

C28H38O6 — CID 101117206

IUPACbis[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl] benzene-1,4-dicarboxylate
SMILESCC(C)(OC(=O)c1ccc(C(=O)OC(C)(C)C2CCC3(C)OC3C2)cc1)C1CCC2(C)OC2C1
InChIInChI=1S/C28H38O6/c1-25(2,19-11-13-27(5)21(15-19)31-27)33-23(29)17-7-9-18(10-8-17)24(30)34-26(3,4)20-12-14-28(6)22(16-20)32-28/h7-10,19-22H,11-16H2,1-6H3
InChIKeySODITDJFXSWMAO-UHFFFAOYSA-N
MW470.61 g/mol
LogP5.47
Rot. Bonds6

About bis[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl] benzene-1,4-dicarboxylate

bis[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl] benzene-1,4-dicarboxylate (PubChem CID 101117206) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is bis[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl] benzene-1,4-dicarboxylate
PubChem CID101117206
Molecular FormulaC28H38O6
Molecular Weight470.61 g/mol
Exact Mass470.27
IUPAC Namebis[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl] benzene-1,4-dicarboxylate
SMILESCC(C)(OC(=O)c1ccc(C(=O)OC(C)(C)C2CCC3(C)OC3C2)cc1)C1CCC2(C)OC2C1
InChIInChI=1S/C28H38O6/c1-25(2,19-11-13-27(5)21(15-19)31-27)33-23(29)17-7-9-18(10-8-17)24(30)34-26(3,4)20-12-14-28(6)22(16-20)32-28/h7-10,19-22H,11-16H2,1-6H3
InChIKeySODITDJFXSWMAO-UHFFFAOYSA-N
XLogP5.47
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze bis[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl] benzene-1,4-dicarboxylate with MolForge

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Related Compounds

[4-(3,3-dimethyloxiran-2-yl)-2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 4-methoxybenzoate
CID 143374696
3-O-methyl 4-O-[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 59751179
(1R,4R,6S)-4-tert-butyl-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 165344211
2-(7,7-dichloro-6-methyl-3-bicyclo[4.1.0]heptanyl)propan-2-yl 4-nitrobenzoate
CID 21234180
2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl 8-methyl-8-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-6-oxononanoate
CID 59751174
2-(6-methyl-7-thiabicyclo[4.1.0]heptan-3-yl)propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate
CID 21362927
(4R)-4-(2-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 134946576
2-piperidin-1-ium-4-ylpropan-2-yl 4-acetylbenzoate
CID 167316175
2-piperidin-1-ium-4-ylpropan-2-yl 4-iodobenzoate
CID 154609820
2-piperidin-4-ylpropan-2-yl 4-bromobenzoate
CID 155605413
2-cyclopentylpropan-2-yl 4-butan-2-ylbenzoate
CID 59409193
[2,2-dimethyl-3-[(1S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89333800

Frequently Asked Questions

What is the IUPAC name of bis[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl] benzene-1,4-dicarboxylate (CID 101117206) is bis[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl] benzene-1,4-dicarboxylate is CC(C)(OC(=O)c1ccc(C(=O)OC(C)(C)C2CCC3(C)OC3C2)cc1)C1CCC2(C)OC2C1.
What is the InChIKey of bis[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl] benzene-1,4-dicarboxylate?
The InChIKey is SODITDJFXSWMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O6/c1-25(2,19-11-13-27(5)21(15-19)31-27)33-23(29)17-7-9-18(10-8-17)24(30)34-26(3,4)20-12-14-28(6)22(16-20)32-28/h7-10,19-22H,11-16H2,1-6H3.
What are the key properties of bis[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl] benzene-1,4-dicarboxylate?
bis[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl] benzene-1,4-dicarboxylate has a molecular weight of 470.61 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 101117206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).