7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentanoate

C19H30O5 — CID 21305749

IUPAC7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentanoate
SMILESO=C(CCCCOCC1CCC2OC2C1)OCC1CCC2OC2C1
InChIInChI=1S/C19H30O5/c20-19(22-12-14-5-7-16-18(10-14)24-16)3-1-2-8-21-11-13-4-6-15-17(9-13)23-15/h13-18H,1-12H2
InChIKeyVJFGMMZGNUUUDM-UHFFFAOYSA-N
MW338.44 g/mol
LogP2.85
Rot. Bonds9

About 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentanoate

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentanoate (PubChem CID 21305749) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentanoate.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentanoate
PubChem CID21305749
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentanoate
SMILESO=C(CCCCOCC1CCC2OC2C1)OCC1CCC2OC2C1
InChIInChI=1S/C19H30O5/c20-19(22-12-14-5-7-16-18(10-14)24-16)3-1-2-8-21-11-13-4-6-15-17(9-13)23-15/h13-18H,1-12H2
InChIKeyVJFGMMZGNUUUDM-UHFFFAOYSA-N
XLogP2.85
TPSA60.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.85
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'}

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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 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
[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
5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-5-oxopentanoic acid
CID 154286956
bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] hexanedioate
CID 142748785
3-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxymethyl]-7-oxabicyclo[4.1.0]heptane
CID 21422024
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 3-(7-oxabicyclo[4.1.0]heptan-3-yl)propanoate
CID 59936733
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
2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethyl acetate
CID 59735622
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 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentanoate?
The IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentanoate (CID 21305749) is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentanoate.
What is the SMILES notation for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentanoate?
The canonical SMILES for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentanoate is O=C(CCCCOCC1CCC2OC2C1)OCC1CCC2OC2C1.
What is the InChIKey of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentanoate?
The InChIKey is VJFGMMZGNUUUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c20-19(22-12-14-5-7-16-18(10-14)24-16)3-1-2-8-21-11-13-4-6-15-17(9-13)23-15/h13-18H,1-12H2.
What are the key properties of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentanoate?
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentanoate has a molecular weight of 338.44 g/mol, XLogP of 2.85, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentanoate is sourced from PubChem (CID 21305749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).