1-O-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl) 2-O-[(6S)-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl] benzene-1,2-dicarboxylate

C26H34O6 — CID 143295919

IUPAC1-O-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl) 2-O-[(6S)-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl] benzene-1,2-dicarboxylate
SMILESCC1(C)CC(OC(=O)c2ccccc2C(=O)OC2CC(C)(C)C[C@]3(C)OC23)C2OC2(C)C1
InChIInChI=1S/C26H34O6/c1-23(2)11-17(19-25(5,13-23)31-19)29-21(27)15-9-7-8-10-16(15)22(28)30-18-12-24(3,4)14-26(6)20(18)32-26/h7-10,17-20H,11-14H2,1-6H3/t17?,18?,19?,20?,25-,26?/m0/s1
InChIKeyOAATVOFLNALPSM-SMOMDRAVSA-N
MW442.55 g/mol
LogP4.69
Rot. Bonds4

About 1-O-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl) 2-O-[(6S)-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl] benzene-1,2-dicarboxylate

1-O-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl) 2-O-[(6S)-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl] benzene-1,2-dicarboxylate (PubChem CID 143295919) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is 1-O-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl) 2-O-[(6S)-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl) 2-O-[(6S)-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl] benzene-1,2-dicarboxylate
PubChem CID143295919
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Name1-O-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl) 2-O-[(6S)-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl] benzene-1,2-dicarboxylate
SMILESCC1(C)CC(OC(=O)c2ccccc2C(=O)OC2CC(C)(C)C[C@]3(C)OC23)C2OC2(C)C1
InChIInChI=1S/C26H34O6/c1-23(2)11-17(19-25(5,13-23)31-19)29-21(27)15-9-7-8-10-16(15)22(28)30-18-12-24(3,4)14-26(6)20(18)32-26/h7-10,17-20H,11-14H2,1-6H3/t17?,18?,19?,20?,25-,26?/m0/s1
InChIKeyOAATVOFLNALPSM-SMOMDRAVSA-N
XLogP4.69
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl) 2-O-[(6S)-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl] benzene-1,2-dicarboxylate with MolForge

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[(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
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Frequently Asked Questions

What is the IUPAC name of 1-O-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl) 2-O-[(6S)-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl) 2-O-[(6S)-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl] benzene-1,2-dicarboxylate (CID 143295919) is 1-O-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl) 2-O-[(6S)-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl) 2-O-[(6S)-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl) 2-O-[(6S)-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl] benzene-1,2-dicarboxylate is CC1(C)CC(OC(=O)c2ccccc2C(=O)OC2CC(C)(C)C[C@]3(C)OC23)C2OC2(C)C1.
What is the InChIKey of 1-O-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl) 2-O-[(6S)-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl] benzene-1,2-dicarboxylate?
The InChIKey is OAATVOFLNALPSM-SMOMDRAVSA-N. The full InChI is InChI=1S/C26H34O6/c1-23(2)11-17(19-25(5,13-23)31-19)29-21(27)15-9-7-8-10-16(15)22(28)30-18-12-24(3,4)14-26(6)20(18)32-26/h7-10,17-20H,11-14H2,1-6H3/t17?,18?,19?,20?,25-,26?/m0/s1.
What are the key properties of 1-O-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl) 2-O-[(6S)-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl] benzene-1,2-dicarboxylate?
1-O-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl) 2-O-[(6S)-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl] benzene-1,2-dicarboxylate has a molecular weight of 442.55 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl) 2-O-[(6S)-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 143295919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).