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

C27H44O5 — CID 59751174

IUPAC2-(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
SMILESCC(C)(CC(=O)CCCCC(=O)OC(C)(C)C1CCC2(C)OC2C1)C1CCC2OC2(C)C1
InChIInChI=1S/C27H44O5/c1-24(2,19-11-12-21-27(6,16-19)30-21)17-20(28)9-7-8-10-23(29)32-25(3,4)18-13-14-26(5)22(15-18)31-26/h18-19,21-22H,7-17H2,1-6H3
InChIKeyMGGDQCPEWKAEOQ-UHFFFAOYSA-N
MW448.64 g/mol
LogP5.77
Rot. Bonds10

About 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

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 (PubChem CID 59751174) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID59751174
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Name2-(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
SMILESCC(C)(CC(=O)CCCCC(=O)OC(C)(C)C1CCC2(C)OC2C1)C1CCC2OC2(C)C1
InChIInChI=1S/C27H44O5/c1-24(2,19-11-12-21-27(6,16-19)30-21)17-20(28)9-7-8-10-23(29)32-25(3,4)18-13-14-26(5)22(15-18)31-26/h18-19,21-22H,7-17H2,1-6H3
InChIKeyMGGDQCPEWKAEOQ-UHFFFAOYSA-N
XLogP5.77
TPSA68.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(CC(=O)CCCCC(=O)OC(C)(C)C1CCC2(C)OC2C1)C1CCC2OC2(C)C1.
What is the InChIKey of 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?
The InChIKey is MGGDQCPEWKAEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O5/c1-24(2,19-11-12-21-27(6,16-19)30-21)17-20(28)9-7-8-10-23(29)32-25(3,4)18-13-14-26(5)22(15-18)31-26/h18-19,21-22H,7-17H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 448.64 g/mol, XLogP of 5.77, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59751174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).