[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] 3,4-diformyl-6-oxohexanoate

C17H22O8 — CID 162699890

IUPAC[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] 3,4-diformyl-6-oxohexanoate
SMILESO=CCC(C=O)C(C=O)CC(=O)OCC(=O)OCC1CCC2OC2C1
InChIInChI=1S/C17H22O8/c18-4-3-12(7-19)13(8-20)6-16(21)24-10-17(22)23-9-11-1-2-14-15(5-11)25-14/h4,7-8,11-15H,1-3,5-6,9-10H2
InChIKeyRVVBBOZZGJPOCQ-UHFFFAOYSA-N
MW354.36 g/mol
LogP0.25
Rot. Bonds11

About [2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] 3,4-diformyl-6-oxohexanoate

[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] 3,4-diformyl-6-oxohexanoate (PubChem CID 162699890) has the molecular formula C17H22O8 and a molecular weight of 354.36 g/mol. Its IUPAC name is [2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] 3,4-diformyl-6-oxohexanoate.

Molecular Properties

Compound Name[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] 3,4-diformyl-6-oxohexanoate
PubChem CID162699890
Molecular FormulaC17H22O8
Molecular Weight354.36 g/mol
Exact Mass354.13
IUPAC Name[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] 3,4-diformyl-6-oxohexanoate
SMILESO=CCC(C=O)C(C=O)CC(=O)OCC(=O)OCC1CCC2OC2C1
InChIInChI=1S/C17H22O8/c18-4-3-12(7-19)13(8-20)6-16(21)24-10-17(22)23-9-11-1-2-14-15(5-11)25-14/h4,7-8,11-15H,1-3,5-6,9-10H2
InChIKeyRVVBBOZZGJPOCQ-UHFFFAOYSA-N
XLogP0.25
TPSA116.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] 3,4-diformyl-6-oxohexanoate with MolForge

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Related Compounds

tetrakis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] pentane-1,2,3,5-tetracarboxylate
CID 140922087
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 3,4,4-trimethylpentanoate
CID 118260475
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate
CID 59330504
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 3-(7-oxabicyclo[4.1.0]heptan-3-yl)propanoate
CID 59936733
[(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 166762136
(3-hydroxycyclohexyl)methyl 2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethoxy]acetate
CID 89208121
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4,5,5-trimethylhexanoate
CID 118214261
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-formyloxy-3,5,5-trimethylhexanoate
CID 88930431
5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-5-oxopentanoic acid
CID 154286956
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-oxabicyclo[3.1.1]heptane-3-carboxylate
CID 129121287
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentanoate
CID 21305749

Frequently Asked Questions

What is the IUPAC name of [2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] 3,4-diformyl-6-oxohexanoate?
The IUPAC name of [2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] 3,4-diformyl-6-oxohexanoate (CID 162699890) is [2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] 3,4-diformyl-6-oxohexanoate.
What is the SMILES notation for [2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] 3,4-diformyl-6-oxohexanoate?
The canonical SMILES for [2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] 3,4-diformyl-6-oxohexanoate is O=CCC(C=O)C(C=O)CC(=O)OCC(=O)OCC1CCC2OC2C1.
What is the InChIKey of [2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] 3,4-diformyl-6-oxohexanoate?
The InChIKey is RVVBBOZZGJPOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O8/c18-4-3-12(7-19)13(8-20)6-16(21)24-10-17(22)23-9-11-1-2-14-15(5-11)25-14/h4,7-8,11-15H,1-3,5-6,9-10H2.
What are the key properties of [2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] 3,4-diformyl-6-oxohexanoate?
[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] 3,4-diformyl-6-oxohexanoate has a molecular weight of 354.36 g/mol, XLogP of 0.25, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] 3,4-diformyl-6-oxohexanoate is sourced from PubChem (CID 162699890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).