(1aS,2R,5R,7aS)-2-hydroxy-5-propyl-2,5,6,7a-tetrahydro-1aH-oxireno[2,3-g]isochromene-3,7-dione

C12H14O5 — CID 11310944

IUPAC(1aS,2R,5R,7aS)-2-hydroxy-5-propyl-2,5,6,7a-tetrahydro-1aH-oxireno[2,3-g]isochromene-3,7-dione
SMILESCCC[C@@H]1CC2=C(C(=O)O1)[C@@H](O)[C@@H]1O[C@@H]1C2=O
InChIInChI=1S/C12H14O5/c1-2-3-5-4-6-7(12(15)16-5)9(14)11-10(17-11)8(6)13/h5,9-11,14H,2-4H2,1H3/t5-,9-,10-,11+/m1/s1
InChIKeyHNHUZZHNVSTBDM-PRTGYXNQSA-N
MW238.24 g/mol
LogP0.11
Rot. Bonds2

About (1aS,2R,5R,7aS)-2-hydroxy-5-propyl-2,5,6,7a-tetrahydro-1aH-oxireno[2,3-g]isochromene-3,7-dione

(1aS,2R,5R,7aS)-2-hydroxy-5-propyl-2,5,6,7a-tetrahydro-1aH-oxireno[2,3-g]isochromene-3,7-dione (PubChem CID 11310944) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is (1aS,2R,5R,7aS)-2-hydroxy-5-propyl-2,5,6,7a-tetrahydro-1aH-oxireno[2,3-g]isochromene-3,7-dione.

Molecular Properties

Compound Name(1aS,2R,5R,7aS)-2-hydroxy-5-propyl-2,5,6,7a-tetrahydro-1aH-oxireno[2,3-g]isochromene-3,7-dione
PubChem CID11310944
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name(1aS,2R,5R,7aS)-2-hydroxy-5-propyl-2,5,6,7a-tetrahydro-1aH-oxireno[2,3-g]isochromene-3,7-dione
SMILESCCC[C@@H]1CC2=C(C(=O)O1)[C@@H](O)[C@@H]1O[C@@H]1C2=O
InChIInChI=1S/C12H14O5/c1-2-3-5-4-6-7(12(15)16-5)9(14)11-10(17-11)8(6)13/h5,9-11,14H,2-4H2,1H3/t5-,9-,10-,11+/m1/s1
InChIKeyHNHUZZHNVSTBDM-PRTGYXNQSA-N
XLogP0.11
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.11
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 (1aS,2R,5R,7aS)-2-hydroxy-5-propyl-2,5,6,7a-tetrahydro-1aH-oxireno[2,3-g]isochromene-3,7-dione?
The IUPAC name of (1aS,2R,5R,7aS)-2-hydroxy-5-propyl-2,5,6,7a-tetrahydro-1aH-oxireno[2,3-g]isochromene-3,7-dione (CID 11310944) is (1aS,2R,5R,7aS)-2-hydroxy-5-propyl-2,5,6,7a-tetrahydro-1aH-oxireno[2,3-g]isochromene-3,7-dione.
What is the SMILES notation for (1aS,2R,5R,7aS)-2-hydroxy-5-propyl-2,5,6,7a-tetrahydro-1aH-oxireno[2,3-g]isochromene-3,7-dione?
The canonical SMILES for (1aS,2R,5R,7aS)-2-hydroxy-5-propyl-2,5,6,7a-tetrahydro-1aH-oxireno[2,3-g]isochromene-3,7-dione is CCC[C@@H]1CC2=C(C(=O)O1)[C@@H](O)[C@@H]1O[C@@H]1C2=O.
What is the InChIKey of (1aS,2R,5R,7aS)-2-hydroxy-5-propyl-2,5,6,7a-tetrahydro-1aH-oxireno[2,3-g]isochromene-3,7-dione?
The InChIKey is HNHUZZHNVSTBDM-PRTGYXNQSA-N. The full InChI is InChI=1S/C12H14O5/c1-2-3-5-4-6-7(12(15)16-5)9(14)11-10(17-11)8(6)13/h5,9-11,14H,2-4H2,1H3/t5-,9-,10-,11+/m1/s1.
What are the key properties of (1aS,2R,5R,7aS)-2-hydroxy-5-propyl-2,5,6,7a-tetrahydro-1aH-oxireno[2,3-g]isochromene-3,7-dione?
(1aS,2R,5R,7aS)-2-hydroxy-5-propyl-2,5,6,7a-tetrahydro-1aH-oxireno[2,3-g]isochromene-3,7-dione has a molecular weight of 238.24 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2R,5R,7aS)-2-hydroxy-5-propyl-2,5,6,7a-tetrahydro-1aH-oxireno[2,3-g]isochromene-3,7-dione is sourced from PubChem (CID 11310944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).