(6R)-6-ethynyl-6-hydroxy-4,4a,5,7,8,8a-hexahydroisochromene-1,3-dione

C11H12O4 — CID 135082397

IUPAC(6R)-6-ethynyl-6-hydroxy-4,4a,5,7,8,8a-hexahydroisochromene-1,3-dione
SMILESC#C[C@@]1(O)CCC2C(=O)OC(=O)CC2C1
InChIInChI=1S/C11H12O4/c1-2-11(14)4-3-8-7(6-11)5-9(12)15-10(8)13/h1,7-8,14H,3-6H2/t7?,8?,11-/m1/s1
InChIKeyFRYJQTIJNMMUDN-OIAXGBPSSA-N
MW208.21 g/mol
LogP0.24
Rot. Bonds

About (6R)-6-ethynyl-6-hydroxy-4,4a,5,7,8,8a-hexahydroisochromene-1,3-dione

(6R)-6-ethynyl-6-hydroxy-4,4a,5,7,8,8a-hexahydroisochromene-1,3-dione (PubChem CID 135082397) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (6R)-6-ethynyl-6-hydroxy-4,4a,5,7,8,8a-hexahydroisochromene-1,3-dione.

Molecular Properties

Compound Name(6R)-6-ethynyl-6-hydroxy-4,4a,5,7,8,8a-hexahydroisochromene-1,3-dione
PubChem CID135082397
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(6R)-6-ethynyl-6-hydroxy-4,4a,5,7,8,8a-hexahydroisochromene-1,3-dione
SMILESC#C[C@@]1(O)CCC2C(=O)OC(=O)CC2C1
InChIInChI=1S/C11H12O4/c1-2-11(14)4-3-8-7(6-11)5-9(12)15-10(8)13/h1,7-8,14H,3-6H2/t7?,8?,11-/m1/s1
InChIKeyFRYJQTIJNMMUDN-OIAXGBPSSA-N
XLogP0.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-ethynyl-6-hydroxy-4,4a,5,7,8,8a-hexahydroisochromene-1,3-dione?
The IUPAC name of (6R)-6-ethynyl-6-hydroxy-4,4a,5,7,8,8a-hexahydroisochromene-1,3-dione (CID 135082397) is (6R)-6-ethynyl-6-hydroxy-4,4a,5,7,8,8a-hexahydroisochromene-1,3-dione.
What is the SMILES notation for (6R)-6-ethynyl-6-hydroxy-4,4a,5,7,8,8a-hexahydroisochromene-1,3-dione?
The canonical SMILES for (6R)-6-ethynyl-6-hydroxy-4,4a,5,7,8,8a-hexahydroisochromene-1,3-dione is C#C[C@@]1(O)CCC2C(=O)OC(=O)CC2C1.
What is the InChIKey of (6R)-6-ethynyl-6-hydroxy-4,4a,5,7,8,8a-hexahydroisochromene-1,3-dione?
The InChIKey is FRYJQTIJNMMUDN-OIAXGBPSSA-N. The full InChI is InChI=1S/C11H12O4/c1-2-11(14)4-3-8-7(6-11)5-9(12)15-10(8)13/h1,7-8,14H,3-6H2/t7?,8?,11-/m1/s1.
What are the key properties of (6R)-6-ethynyl-6-hydroxy-4,4a,5,7,8,8a-hexahydroisochromene-1,3-dione?
(6R)-6-ethynyl-6-hydroxy-4,4a,5,7,8,8a-hexahydroisochromene-1,3-dione has a molecular weight of 208.21 g/mol, XLogP of 0.24, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-ethynyl-6-hydroxy-4,4a,5,7,8,8a-hexahydroisochromene-1,3-dione is sourced from PubChem (CID 135082397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).