7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-formyloxy-3,5,5-trimethylhexanoate

C17H28O5 — CID 88930431

IUPAC7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-formyloxy-3,5,5-trimethylhexanoate
SMILESCC(CC(=O)OCC1CCC2OC2C1)CC(C)(C)COC=O
InChIInChI=1S/C17H28O5/c1-12(8-17(2,3)10-20-11-18)6-16(19)21-9-13-4-5-14-15(7-13)22-14/h11-15H,4-10H2,1-3H3
InChIKeyMTNNGBFZBRIVKO-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.71
Rot. Bonds9

About 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-formyloxy-3,5,5-trimethylhexanoate

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-formyloxy-3,5,5-trimethylhexanoate (PubChem CID 88930431) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-formyloxy-3,5,5-trimethylhexanoate.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-formyloxy-3,5,5-trimethylhexanoate
PubChem CID88930431
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-formyloxy-3,5,5-trimethylhexanoate
SMILESCC(CC(=O)OCC1CCC2OC2C1)CC(C)(C)COC=O
InChIInChI=1S/C17H28O5/c1-12(8-17(2,3)10-20-11-18)6-16(19)21-9-13-4-5-14-15(7-13)22-14/h11-15H,4-10H2,1-3H3
InChIKeyMTNNGBFZBRIVKO-UHFFFAOYSA-N
XLogP2.71
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 6-formyloxy-3,5,5-trimethylhexanoate?
The IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-formyloxy-3,5,5-trimethylhexanoate (CID 88930431) is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-formyloxy-3,5,5-trimethylhexanoate.
What is the SMILES notation for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-formyloxy-3,5,5-trimethylhexanoate?
The canonical SMILES for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-formyloxy-3,5,5-trimethylhexanoate is CC(CC(=O)OCC1CCC2OC2C1)CC(C)(C)COC=O.
What is the InChIKey of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-formyloxy-3,5,5-trimethylhexanoate?
The InChIKey is MTNNGBFZBRIVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-12(8-17(2,3)10-20-11-18)6-16(19)21-9-13-4-5-14-15(7-13)22-14/h11-15H,4-10H2,1-3H3.
What are the key properties of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-formyloxy-3,5,5-trimethylhexanoate?
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-formyloxy-3,5,5-trimethylhexanoate has a molecular weight of 312.41 g/mol, XLogP of 2.71, 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 6-formyloxy-3,5,5-trimethylhexanoate is sourced from PubChem (CID 88930431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).