7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate

C18H26O5 — CID 58654293

IUPAC7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate
SMILESO=C(CCC1CCC2OC2C1)CC(=O)OCC1CCC2OC2C1
InChIInChI=1S/C18H26O5/c19-13(4-1-11-2-5-14-16(7-11)22-14)9-18(20)21-10-12-3-6-15-17(8-12)23-15/h11-12,14-17H,1-10H2
InChIKeyDKDRMPCFIKJCDA-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.40
Rot. Bonds7

About 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate (PubChem CID 58654293) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate
PubChem CID58654293
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate
SMILESO=C(CCC1CCC2OC2C1)CC(=O)OCC1CCC2OC2C1
InChIInChI=1S/C18H26O5/c19-13(4-1-11-2-5-14-16(7-11)22-14)9-18(20)21-10-12-3-6-15-17(8-12)23-15/h11-12,14-17H,1-10H2
InChIKeyDKDRMPCFIKJCDA-UHFFFAOYSA-N
XLogP2.40
TPSA68.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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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-yl)-3-oxopentanoate?
The IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate (CID 58654293) is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate.
What is the SMILES notation for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate?
The canonical SMILES for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate is O=C(CCC1CCC2OC2C1)CC(=O)OCC1CCC2OC2C1.
What is the InChIKey of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate?
The InChIKey is DKDRMPCFIKJCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c19-13(4-1-11-2-5-14-16(7-11)22-14)9-18(20)21-10-12-3-6-15-17(8-12)23-15/h11-12,14-17H,1-10H2.
What are the key properties of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate?
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate has a molecular weight of 322.40 g/mol, XLogP of 2.40, 7 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-yl)-3-oxopentanoate is sourced from PubChem (CID 58654293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).