bis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl) hexanedioate

C20H30O6 — CID 54055947

IUPACbis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl) hexanedioate
SMILESO=C(CCCCC(=O)OCC1CCCC2OC12)OCC1CCCC2OC12
InChIInChI=1S/C20H30O6/c21-17(23-11-13-5-3-7-15-19(13)25-15)9-1-2-10-18(22)24-12-14-6-4-8-16-20(14)26-16/h13-16,19-20H,1-12H2
InChIKeyLWGNVAUATSVTCO-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.77
Rot. Bonds9

About bis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl) hexanedioate

bis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl) hexanedioate (PubChem CID 54055947) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is bis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl) hexanedioate.

Molecular Properties

Compound Namebis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl) hexanedioate
PubChem CID54055947
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Namebis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl) hexanedioate
SMILESO=C(CCCCC(=O)OCC1CCCC2OC12)OCC1CCCC2OC12
InChIInChI=1S/C20H30O6/c21-17(23-11-13-5-3-7-15-19(13)25-15)9-1-2-10-18(22)24-12-14-6-4-8-16-20(14)26-16/h13-16,19-20H,1-12H2
InChIKeyLWGNVAUATSVTCO-UHFFFAOYSA-N
XLogP2.77
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.77
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

(2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl heptanoate
CID 141017018
[2-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298144
[(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate
CID 10862202
[2-octanoyloxy-3-(octanoyloxymethyl)cyclohexyl]methyl octanoate
CID 102393975
[4-(pentanoyloxymethyl)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl pentanoate
CID 59735654
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
6-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-6-oxohexanoic acid
CID 54365530
cyclobutylmethyl octanoate
CID 176885511
bis[(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl] decanedioate
CID 10485428
6-O-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl] 1-O-methyl hexanedioate
CID 11874133
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentanoate
CID 21305749
[3-(sulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl pentanoate
CID 57238573

Frequently Asked Questions

What is the IUPAC name of bis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl) hexanedioate?
The IUPAC name of bis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl) hexanedioate (CID 54055947) is bis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl) hexanedioate.
What is the SMILES notation for bis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl) hexanedioate?
The canonical SMILES for bis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl) hexanedioate is O=C(CCCCC(=O)OCC1CCCC2OC12)OCC1CCCC2OC12.
What is the InChIKey of bis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl) hexanedioate?
The InChIKey is LWGNVAUATSVTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6/c21-17(23-11-13-5-3-7-15-19(13)25-15)9-1-2-10-18(22)24-12-14-6-4-8-16-20(14)26-16/h13-16,19-20H,1-12H2.
What are the key properties of bis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl) hexanedioate?
bis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl) hexanedioate has a molecular weight of 366.45 g/mol, XLogP of 2.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl) hexanedioate is sourced from PubChem (CID 54055947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).