[6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C26H40O8 — CID 101196344

IUPAC[6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(CCCCCOC(=O)C1CCC2OC2C1)OCCCCCC(=O)OCC1CCC2OC2C1
InChIInChI=1S/C26H40O8/c27-24(7-3-2-6-14-31-26(29)19-10-12-21-23(16-19)34-21)30-13-5-1-4-8-25(28)32-17-18-9-11-20-22(15-18)33-20/h18-23H,1-17H2
InChIKeyRQCZSSFMQHHPRI-UHFFFAOYSA-N
MW480.60 g/mol
LogP3.87
Rot. Bonds15

About [6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate

[6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 101196344) has the molecular formula C26H40O8 and a molecular weight of 480.60 g/mol. Its IUPAC name is [6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name[6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID101196344
Molecular FormulaC26H40O8
Molecular Weight480.60 g/mol
Exact Mass480.27
IUPAC Name[6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(CCCCCOC(=O)C1CCC2OC2C1)OCCCCCC(=O)OCC1CCC2OC2C1
InChIInChI=1S/C26H40O8/c27-24(7-3-2-6-14-31-26(29)19-10-12-21-23(16-19)34-21)30-13-5-1-4-8-25(28)32-17-18-9-11-20-22(15-18)33-20/h18-23H,1-17H2
InChIKeyRQCZSSFMQHHPRI-UHFFFAOYSA-N
XLogP3.87
TPSA103.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 101196344) is [6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate is O=C(CCCCCOC(=O)C1CCC2OC2C1)OCCCCCC(=O)OCC1CCC2OC2C1.
What is the InChIKey of [6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is RQCZSSFMQHHPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O8/c27-24(7-3-2-6-14-31-26(29)19-10-12-21-23(16-19)34-21)30-13-5-1-4-8-25(28)32-17-18-9-11-20-22(15-18)33-20/h18-23H,1-17H2.
What are the key properties of [6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
[6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 480.60 g/mol, XLogP of 3.87, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 101196344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).