3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one

C8H12O3 — CID 72775190

IUPAC3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one
SMILESO=C1CC2OCCCCC2O1
InChIInChI=1S/C8H12O3/c9-8-5-7-6(11-8)3-1-2-4-10-7/h6-7H,1-5H2
InChIKeyDULFKDKRFITSQX-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.87
Rot. Bonds

About 3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one

3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one (PubChem CID 72775190) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one.

Molecular Properties

Compound Name3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one
PubChem CID72775190
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one
SMILESO=C1CC2OCCCCC2O1
InChIInChI=1S/C8H12O3/c9-8-5-7-6(11-8)3-1-2-4-10-7/h6-7H,1-5H2
InChIKeyDULFKDKRFITSQX-UHFFFAOYSA-N
XLogP0.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one?
The IUPAC name of 3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one (CID 72775190) is 3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one.
What is the SMILES notation for 3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one?
The canonical SMILES for 3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one is O=C1CC2OCCCCC2O1.
What is the InChIKey of 3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one?
The InChIKey is DULFKDKRFITSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c9-8-5-7-6(11-8)3-1-2-4-10-7/h6-7H,1-5H2.
What are the key properties of 3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one?
3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one has a molecular weight of 156.18 g/mol, XLogP of 0.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one is sourced from PubChem (CID 72775190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).