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

C11H14O5 — CID 146157256

IUPAC8-hydroxy-5-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one
SMILESO=C(CO)C1CCC(O)C2C(=O)OC=CC12
InChIInChI=1S/C11H14O5/c12-5-9(14)6-1-2-8(13)10-7(6)3-4-16-11(10)15/h3-4,6-8,10,12-13H,1-2,5H2
InChIKeyLQUHQAQVJLAWLR-UHFFFAOYSA-N
MW226.23 g/mol
LogP-0.38
Rot. Bonds2

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

8-hydroxy-5-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one (PubChem CID 146157256) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 8-hydroxy-5-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one.

Molecular Properties

Compound Name8-hydroxy-5-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one
PubChem CID146157256
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name8-hydroxy-5-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one
SMILESO=C(CO)C1CCC(O)C2C(=O)OC=CC12
InChIInChI=1S/C11H14O5/c12-5-9(14)6-1-2-8(13)10-7(6)3-4-16-11(10)15/h3-4,6-8,10,12-13H,1-2,5H2
InChIKeyLQUHQAQVJLAWLR-UHFFFAOYSA-N
XLogP-0.38
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 ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-5-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one?
The IUPAC name of 8-hydroxy-5-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one (CID 146157256) is 8-hydroxy-5-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one.
What is the SMILES notation for 8-hydroxy-5-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one?
The canonical SMILES for 8-hydroxy-5-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one is O=C(CO)C1CCC(O)C2C(=O)OC=CC12.
What is the InChIKey of 8-hydroxy-5-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one?
The InChIKey is LQUHQAQVJLAWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c12-5-9(14)6-1-2-8(13)10-7(6)3-4-16-11(10)15/h3-4,6-8,10,12-13H,1-2,5H2.
What are the key properties of 8-hydroxy-5-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one?
8-hydroxy-5-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one has a molecular weight of 226.23 g/mol, XLogP of -0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-5-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one is sourced from PubChem (CID 146157256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).