(1aR,2R,7aS)-2-hydroxy-5-methyl-2,7a-dihydro-1aH-oxireno[2,3-g]isochromene-3,7-dione

C10H8O5 — CID 16758523

IUPAC(1aR,2R,7aS)-2-hydroxy-5-methyl-2,7a-dihydro-1aH-oxireno[2,3-g]isochromene-3,7-dione
SMILESCc1cc2c(c(=O)o1)[C@@H](O)[C@H]1O[C@@H]1C2=O
InChIInChI=1S/C10H8O5/c1-3-2-4-5(10(13)14-3)7(12)9-8(15-9)6(4)11/h2,7-9,12H,1H3/t7-,8-,9-/m1/s1
InChIKeyRCTQINMBQHWRCE-IWSPIJDZSA-N
MW208.17 g/mol
LogP-0.05
Rot. Bonds

About (1aR,2R,7aS)-2-hydroxy-5-methyl-2,7a-dihydro-1aH-oxireno[2,3-g]isochromene-3,7-dione

(1aR,2R,7aS)-2-hydroxy-5-methyl-2,7a-dihydro-1aH-oxireno[2,3-g]isochromene-3,7-dione (PubChem CID 16758523) has the molecular formula C10H8O5 and a molecular weight of 208.17 g/mol. Its IUPAC name is (1aR,2R,7aS)-2-hydroxy-5-methyl-2,7a-dihydro-1aH-oxireno[2,3-g]isochromene-3,7-dione.

Molecular Properties

Compound Name(1aR,2R,7aS)-2-hydroxy-5-methyl-2,7a-dihydro-1aH-oxireno[2,3-g]isochromene-3,7-dione
PubChem CID16758523
Molecular FormulaC10H8O5
Molecular Weight208.17 g/mol
Exact Mass208.04
IUPAC Name(1aR,2R,7aS)-2-hydroxy-5-methyl-2,7a-dihydro-1aH-oxireno[2,3-g]isochromene-3,7-dione
SMILESCc1cc2c(c(=O)o1)[C@@H](O)[C@H]1O[C@@H]1C2=O
InChIInChI=1S/C10H8O5/c1-3-2-4-5(10(13)14-3)7(12)9-8(15-9)6(4)11/h2,7-9,12H,1H3/t7-,8-,9-/m1/s1
InChIKeyRCTQINMBQHWRCE-IWSPIJDZSA-N
XLogP-0.05
TPSA80.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1aR,2R,7aS)-2-hydroxy-5-methyl-2,7a-dihydro-1aH-oxireno[2,3-g]isochromene-3,7-dione?
The IUPAC name of (1aR,2R,7aS)-2-hydroxy-5-methyl-2,7a-dihydro-1aH-oxireno[2,3-g]isochromene-3,7-dione (CID 16758523) is (1aR,2R,7aS)-2-hydroxy-5-methyl-2,7a-dihydro-1aH-oxireno[2,3-g]isochromene-3,7-dione.
What is the SMILES notation for (1aR,2R,7aS)-2-hydroxy-5-methyl-2,7a-dihydro-1aH-oxireno[2,3-g]isochromene-3,7-dione?
The canonical SMILES for (1aR,2R,7aS)-2-hydroxy-5-methyl-2,7a-dihydro-1aH-oxireno[2,3-g]isochromene-3,7-dione is Cc1cc2c(c(=O)o1)[C@@H](O)[C@H]1O[C@@H]1C2=O.
What is the InChIKey of (1aR,2R,7aS)-2-hydroxy-5-methyl-2,7a-dihydro-1aH-oxireno[2,3-g]isochromene-3,7-dione?
The InChIKey is RCTQINMBQHWRCE-IWSPIJDZSA-N. The full InChI is InChI=1S/C10H8O5/c1-3-2-4-5(10(13)14-3)7(12)9-8(15-9)6(4)11/h2,7-9,12H,1H3/t7-,8-,9-/m1/s1.
What are the key properties of (1aR,2R,7aS)-2-hydroxy-5-methyl-2,7a-dihydro-1aH-oxireno[2,3-g]isochromene-3,7-dione?
(1aR,2R,7aS)-2-hydroxy-5-methyl-2,7a-dihydro-1aH-oxireno[2,3-g]isochromene-3,7-dione has a molecular weight of 208.17 g/mol, XLogP of -0.05, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2R,7aS)-2-hydroxy-5-methyl-2,7a-dihydro-1aH-oxireno[2,3-g]isochromene-3,7-dione is sourced from PubChem (CID 16758523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).