1-O-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl] 3-O-[[(6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 2-methylpropanedioate

C23H34O8 — CID 89324584

IUPAC1-O-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl] 3-O-[[(6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 2-methylpropanedioate
SMILESCC(C(=O)OCC1CC[C@@]2(C)OC2C1)C(=O)OCC1COC(C2CCC3(C)OC3C2)O1
InChIInChI=1S/C23H34O8/c1-13(19(24)26-10-14-4-6-22(2)17(8-14)30-22)20(25)27-11-16-12-28-21(29-16)15-5-7-23(3)18(9-15)31-23/h13-18,21H,4-12H2,1-3H3/t13?,14?,15?,16?,17?,18?,21?,22-,23?/m1/s1
InChIKeyVTKPCKNJKLOVRL-MOVRTKEOSA-N
MW438.52 g/mol
LogP2.37
Rot. Bonds7

About 1-O-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl] 3-O-[[(6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 2-methylpropanedioate

1-O-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl] 3-O-[[(6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 2-methylpropanedioate (PubChem CID 89324584) has the molecular formula C23H34O8 and a molecular weight of 438.52 g/mol. Its IUPAC name is 1-O-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl] 3-O-[[(6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 2-methylpropanedioate.

Molecular Properties

Compound Name1-O-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl] 3-O-[[(6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 2-methylpropanedioate
PubChem CID89324584
Molecular FormulaC23H34O8
Molecular Weight438.52 g/mol
Exact Mass438.23
IUPAC Name1-O-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl] 3-O-[[(6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 2-methylpropanedioate
SMILESCC(C(=O)OCC1CC[C@@]2(C)OC2C1)C(=O)OCC1COC(C2CCC3(C)OC3C2)O1
InChIInChI=1S/C23H34O8/c1-13(19(24)26-10-14-4-6-22(2)17(8-14)30-22)20(25)27-11-16-12-28-21(29-16)15-5-7-23(3)18(9-15)31-23/h13-18,21H,4-12H2,1-3H3/t13?,14?,15?,16?,17?,18?,21?,22-,23?/m1/s1
InChIKeyVTKPCKNJKLOVRL-MOVRTKEOSA-N
XLogP2.37
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-O-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl] 3-O-[[(6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 2-methylpropanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl] 3-O-[[(6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 2-methylpropanedioate?
The IUPAC name of 1-O-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl] 3-O-[[(6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 2-methylpropanedioate (CID 89324584) is 1-O-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl] 3-O-[[(6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 2-methylpropanedioate.
What is the SMILES notation for 1-O-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl] 3-O-[[(6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 2-methylpropanedioate?
The canonical SMILES for 1-O-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl] 3-O-[[(6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 2-methylpropanedioate is CC(C(=O)OCC1CC[C@@]2(C)OC2C1)C(=O)OCC1COC(C2CCC3(C)OC3C2)O1.
What is the InChIKey of 1-O-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl] 3-O-[[(6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 2-methylpropanedioate?
The InChIKey is VTKPCKNJKLOVRL-MOVRTKEOSA-N. The full InChI is InChI=1S/C23H34O8/c1-13(19(24)26-10-14-4-6-22(2)17(8-14)30-22)20(25)27-11-16-12-28-21(29-16)15-5-7-23(3)18(9-15)31-23/h13-18,21H,4-12H2,1-3H3/t13?,14?,15?,16?,17?,18?,21?,22-,23?/m1/s1.
What are the key properties of 1-O-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl] 3-O-[[(6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 2-methylpropanedioate?
1-O-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl] 3-O-[[(6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 2-methylpropanedioate has a molecular weight of 438.52 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl] 3-O-[[(6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 2-methylpropanedioate is sourced from PubChem (CID 89324584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).