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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 3-(7-oxabicyclo[4.1.0]heptan-3-yl)propanoate
CID 59936733
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 2-hydroxyacetate
CID 59330504
5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-5-oxopentanoic acid
CID 154286956
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentanoate
CID 21305749
bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] hexanedioate
CID 142748785
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-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 5-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate
CID 143221226
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 3,3,4,4-tetramethylpentanoate
CID 118214255
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 3,4,4-trimethylpentanoate
CID 118260475
[(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 166762136
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4,5,5-trimethylhexanoate
CID 118214261

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).