4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one

C9H12O3 — CID 130036378

IUPAC4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one
SMILESO=C1C=CC2(O)CCCOC2C1
InChIInChI=1S/C9H12O3/c10-7-2-4-9(11)3-1-5-12-8(9)6-7/h2,4,8,11H,1,3,5-6H2
InChIKeyMLPJPAXRCHEEOY-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.43
Rot. Bonds

About 4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one

4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one (PubChem CID 130036378) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one.

Molecular Properties

Compound Name4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one
PubChem CID130036378
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one
SMILESO=C1C=CC2(O)CCCOC2C1
InChIInChI=1S/C9H12O3/c10-7-2-4-9(11)3-1-5-12-8(9)6-7/h2,4,8,11H,1,3,5-6H2
InChIKeyMLPJPAXRCHEEOY-UHFFFAOYSA-N
XLogP0.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one?
The IUPAC name of 4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one (CID 130036378) is 4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one.
What is the SMILES notation for 4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one?
The canonical SMILES for 4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one is O=C1C=CC2(O)CCCOC2C1.
What is the InChIKey of 4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one?
The InChIKey is MLPJPAXRCHEEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c10-7-2-4-9(11)3-1-5-12-8(9)6-7/h2,4,8,11H,1,3,5-6H2.
What are the key properties of 4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one?
4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one has a molecular weight of 168.19 g/mol, XLogP of 0.43, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one is sourced from PubChem (CID 130036378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).