[2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxy-2-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxymethyl]propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C29H42O9 — CID 58908073

IUPAC[2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxy-2-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxymethyl]propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(COC(=O)C1CCC2(C)OC2C1)(COC(=O)C1CCC2(C)OC2C1)COC(=O)C1CCC2(C)OC2C1
InChIInChI=1S/C29H42O9/c1-26(14-33-23(30)17-5-8-27(2)20(11-17)36-27,15-34-24(31)18-6-9-28(3)21(12-18)37-28)16-35-25(32)19-7-10-29(4)22(13-19)38-29/h17-22H,5-16H2,1-4H3
InChIKeyGOUIGABTOMGJST-UHFFFAOYSA-N
MW534.65 g/mol
LogP3.50
Rot. Bonds9

About [2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxy-2-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxymethyl]propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

[2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxy-2-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxymethyl]propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 58908073) has the molecular formula C29H42O9 and a molecular weight of 534.65 g/mol. Its IUPAC name is [2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxy-2-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxymethyl]propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name[2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxy-2-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxymethyl]propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID58908073
Molecular FormulaC29H42O9
Molecular Weight534.65 g/mol
Exact Mass534.28
IUPAC Name[2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxy-2-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxymethyl]propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(COC(=O)C1CCC2(C)OC2C1)(COC(=O)C1CCC2(C)OC2C1)COC(=O)C1CCC2(C)OC2C1
InChIInChI=1S/C29H42O9/c1-26(14-33-23(30)17-5-8-27(2)20(11-17)36-27,15-34-24(31)18-6-9-28(3)21(12-18)37-28)16-35-25(32)19-7-10-29(4)22(13-19)38-29/h17-22H,5-16H2,1-4H3
InChIKeyGOUIGABTOMGJST-UHFFFAOYSA-N
XLogP3.50
TPSA116.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxy-2-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxymethyl]propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxy-2-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxymethyl]propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxy-2-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxymethyl]propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 58908073) is [2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxy-2-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxymethyl]propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxy-2-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxymethyl]propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxy-2-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxymethyl]propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is CC(COC(=O)C1CCC2(C)OC2C1)(COC(=O)C1CCC2(C)OC2C1)COC(=O)C1CCC2(C)OC2C1.
What is the InChIKey of [2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxy-2-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxymethyl]propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is GOUIGABTOMGJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O9/c1-26(14-33-23(30)17-5-8-27(2)20(11-17)36-27,15-34-24(31)18-6-9-28(3)21(12-18)37-28)16-35-25(32)19-7-10-29(4)22(13-19)38-29/h17-22H,5-16H2,1-4H3.
What are the key properties of [2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxy-2-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxymethyl]propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
[2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxy-2-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxymethyl]propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 534.65 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxy-2-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxymethyl]propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 58908073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).