bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] hexanedioate

C22H34O6 — CID 142748785

IUPACbis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] hexanedioate
SMILESO=C(CCCCC(=O)OCCC1CCC2OC2C1)OCCC1CCC2OC2C1
InChIInChI=1S/C22H34O6/c23-21(25-11-9-15-5-7-17-19(13-15)27-17)3-1-2-4-22(24)26-12-10-16-6-8-18-20(14-16)28-18/h15-20H,1-14H2
InChIKeyBHTZIIGJSRQGAS-UHFFFAOYSA-N
MW394.51 g/mol
LogP3.55
Rot. Bonds11

About bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] hexanedioate

bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] hexanedioate (PubChem CID 142748785) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] hexanedioate.

Molecular Properties

Compound Namebis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] hexanedioate
PubChem CID142748785
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Namebis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] hexanedioate
SMILESO=C(CCCCC(=O)OCCC1CCC2OC2C1)OCCC1CCC2OC2C1
InChIInChI=1S/C22H34O6/c23-21(25-11-9-15-5-7-17-19(13-15)27-17)3-1-2-4-22(24)26-12-10-16-6-8-18-20(14-16)28-18/h15-20H,1-14H2
InChIKeyBHTZIIGJSRQGAS-UHFFFAOYSA-N
XLogP3.55
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-[[(1R,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 6-O-[[(1R,3S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] hexanedioate
CID 98097153
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentanoate
CID 21305749
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 3-(7-oxabicyclo[4.1.0]heptan-3-yl)propanoate
CID 59936733
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-[4-[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]-7-oxoheptanoate
CID 160970130
5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-5-oxopentanoic acid
CID 154286956
[6-[6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 91885257
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate
CID 58654293
2-O-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 4-O-(6-oxabicyclo[3.1.1]heptan-3-ylmethyl) 1-O,3-O-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) butane-1,2,3,4-tetracarboxylate
CID 167292587
1-O,2-O-bis[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptyl] 3-O,4-O-bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] butane-1,2,3,4-tetracarboxylate;bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 158416266
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate
CID 59330504
6-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl 2-methylprop-2-enoate
CID 87233020
1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 6-O-(7-oxabicyclo[4.1.0]hept-1-en-3-ylmethyl) hexanedioate
CID 147523132

Frequently Asked Questions

What is the IUPAC name of bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] hexanedioate?
The IUPAC name of bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] hexanedioate (CID 142748785) is bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] hexanedioate.
What is the SMILES notation for bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] hexanedioate?
The canonical SMILES for bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] hexanedioate is O=C(CCCCC(=O)OCCC1CCC2OC2C1)OCCC1CCC2OC2C1.
What is the InChIKey of bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] hexanedioate?
The InChIKey is BHTZIIGJSRQGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6/c23-21(25-11-9-15-5-7-17-19(13-15)27-17)3-1-2-4-22(24)26-12-10-16-6-8-18-20(14-16)28-18/h15-20H,1-14H2.
What are the key properties of bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] hexanedioate?
bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] hexanedioate has a molecular weight of 394.51 g/mol, XLogP of 3.55, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] hexanedioate is sourced from PubChem (CID 142748785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).