2,3,4,4a,5,6-hexahydrocycloocta[b]pyran-7-one

C11H14O2 — CID 67811147

IUPAC2,3,4,4a,5,6-hexahydrocycloocta[b]pyran-7-one
SMILESO=C1C=CC=C2OCCCC2CC1
InChIInChI=1S/C11H14O2/c12-10-4-1-5-11-9(6-7-10)3-2-8-13-11/h1,4-5,9H,2-3,6-8H2
InChIKeyMZIOJAUWFQBZAN-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.22
Rot. Bonds

About 2,3,4,4a,5,6-hexahydrocycloocta[b]pyran-7-one

2,3,4,4a,5,6-hexahydrocycloocta[b]pyran-7-one (PubChem CID 67811147) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2,3,4,4a,5,6-hexahydrocycloocta[b]pyran-7-one.

Molecular Properties

Compound Name2,3,4,4a,5,6-hexahydrocycloocta[b]pyran-7-one
PubChem CID67811147
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2,3,4,4a,5,6-hexahydrocycloocta[b]pyran-7-one
SMILESO=C1C=CC=C2OCCCC2CC1
InChIInChI=1S/C11H14O2/c12-10-4-1-5-11-9(6-7-10)3-2-8-13-11/h1,4-5,9H,2-3,6-8H2
InChIKeyMZIOJAUWFQBZAN-UHFFFAOYSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6-hexahydrocycloocta[b]pyran-7-one?
The IUPAC name of 2,3,4,4a,5,6-hexahydrocycloocta[b]pyran-7-one (CID 67811147) is 2,3,4,4a,5,6-hexahydrocycloocta[b]pyran-7-one.
What is the SMILES notation for 2,3,4,4a,5,6-hexahydrocycloocta[b]pyran-7-one?
The canonical SMILES for 2,3,4,4a,5,6-hexahydrocycloocta[b]pyran-7-one is O=C1C=CC=C2OCCCC2CC1.
What is the InChIKey of 2,3,4,4a,5,6-hexahydrocycloocta[b]pyran-7-one?
The InChIKey is MZIOJAUWFQBZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c12-10-4-1-5-11-9(6-7-10)3-2-8-13-11/h1,4-5,9H,2-3,6-8H2.
What are the key properties of 2,3,4,4a,5,6-hexahydrocycloocta[b]pyran-7-one?
2,3,4,4a,5,6-hexahydrocycloocta[b]pyran-7-one has a molecular weight of 178.23 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6-hexahydrocycloocta[b]pyran-7-one is sourced from PubChem (CID 67811147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).