2,3,4a,5,6,7,8,8a-octahydrochromen-4-one

C9H14O2 — CID 13328687

IUPAC2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
SMILESO=C1CCOC2CCCCC12
InChIInChI=1S/C9H14O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h7,9H,1-6H2
InChIKeyOEUIHCUJHMNEON-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.53
Rot. Bonds

About 2,3,4a,5,6,7,8,8a-octahydrochromen-4-one

2,3,4a,5,6,7,8,8a-octahydrochromen-4-one (PubChem CID 13328687) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 2,3,4a,5,6,7,8,8a-octahydrochromen-4-one.

Molecular Properties

Compound Name2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
PubChem CID13328687
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
SMILESO=C1CCOC2CCCCC12
InChIInChI=1S/C9H14O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h7,9H,1-6H2
InChIKeyOEUIHCUJHMNEON-UHFFFAOYSA-N
XLogP1.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
The IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrochromen-4-one (CID 13328687) is 2,3,4a,5,6,7,8,8a-octahydrochromen-4-one.
What is the SMILES notation for 2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
The canonical SMILES for 2,3,4a,5,6,7,8,8a-octahydrochromen-4-one is O=C1CCOC2CCCCC12.
What is the InChIKey of 2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
The InChIKey is OEUIHCUJHMNEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h7,9H,1-6H2.
What are the key properties of 2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
2,3,4a,5,6,7,8,8a-octahydrochromen-4-one has a molecular weight of 154.21 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,5,6,7,8,8a-octahydrochromen-4-one is sourced from PubChem (CID 13328687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).