2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one

C12H16O5 — CID 74408354

IUPAC2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one
SMILESCCCC1CC2=C(C(=O)O1)C(O)C1OC1C2O
InChIInChI=1S/C12H16O5/c1-2-3-5-4-6-7(12(15)16-5)9(14)11-10(17-11)8(6)13/h5,8-11,13-14H,2-4H2,1H3
InChIKeyLYVLYKYBSADXKN-UHFFFAOYSA-N
MW240.25 g/mol
LogP-0.10
Rot. Bonds2

About 2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one

2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one (PubChem CID 74408354) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one.

Molecular Properties

Compound Name2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one
PubChem CID74408354
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one
SMILESCCCC1CC2=C(C(=O)O1)C(O)C1OC1C2O
InChIInChI=1S/C12H16O5/c1-2-3-5-4-6-7(12(15)16-5)9(14)11-10(17-11)8(6)13/h5,8-11,13-14H,2-4H2,1H3
InChIKeyLYVLYKYBSADXKN-UHFFFAOYSA-N
XLogP-0.10
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
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 2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one?
The IUPAC name of 2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one (CID 74408354) is 2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one.
What is the SMILES notation for 2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one?
The canonical SMILES for 2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one is CCCC1CC2=C(C(=O)O1)C(O)C1OC1C2O.
What is the InChIKey of 2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one?
The InChIKey is LYVLYKYBSADXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-2-3-5-4-6-7(12(15)16-5)9(14)11-10(17-11)8(6)13/h5,8-11,13-14H,2-4H2,1H3.
What are the key properties of 2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one?
2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one has a molecular weight of 240.25 g/mol, XLogP of -0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one is sourced from PubChem (CID 74408354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).