8-hydroxy-4-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one

C11H14O5 — CID 78385767

IUPAC8-hydroxy-4-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one
SMILESO=C(CO)C1=COC(=O)C2C(O)CCCC12
InChIInChI=1S/C11H14O5/c12-4-9(14)7-5-16-11(15)10-6(7)2-1-3-8(10)13/h5-6,8,10,12-13H,1-4H2
InChIKeyOXGNHRARBKCAGE-UHFFFAOYSA-N
MW226.23 g/mol
LogP-0.23
Rot. Bonds2

About 8-hydroxy-4-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one

8-hydroxy-4-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one (PubChem CID 78385767) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 8-hydroxy-4-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one.

Molecular Properties

Compound Name8-hydroxy-4-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one
PubChem CID78385767
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name8-hydroxy-4-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one
SMILESO=C(CO)C1=COC(=O)C2C(O)CCCC12
InChIInChI=1S/C11H14O5/c12-4-9(14)7-5-16-11(15)10-6(7)2-1-3-8(10)13/h5-6,8,10,12-13H,1-4H2
InChIKeyOXGNHRARBKCAGE-UHFFFAOYSA-N
XLogP-0.23
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-4-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one?
The IUPAC name of 8-hydroxy-4-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one (CID 78385767) is 8-hydroxy-4-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one.
What is the SMILES notation for 8-hydroxy-4-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one?
The canonical SMILES for 8-hydroxy-4-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one is O=C(CO)C1=COC(=O)C2C(O)CCCC12.
What is the InChIKey of 8-hydroxy-4-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one?
The InChIKey is OXGNHRARBKCAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c12-4-9(14)7-5-16-11(15)10-6(7)2-1-3-8(10)13/h5-6,8,10,12-13H,1-4H2.
What are the key properties of 8-hydroxy-4-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one?
8-hydroxy-4-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one has a molecular weight of 226.23 g/mol, XLogP of -0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-4-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one is sourced from PubChem (CID 78385767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).