(1aS,2R,5R,7S,7aR)-2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one

C12H16O5 — CID 25227714

IUPAC(1aS,2R,5R,7S,7aR)-2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one
SMILESCCC[C@@H]1CC2=C(C(=O)O1)[C@@H](O)[C@@H]1O[C@@H]1[C@H]2O
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/t5-,8+,9-,10-,11+/m1/s1
InChIKeyLYVLYKYBSADXKN-IQTKVYMNSA-N
MW240.25 g/mol
LogP-0.10
Rot. Bonds2

About (1aS,2R,5R,7S,7aR)-2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one

(1aS,2R,5R,7S,7aR)-2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one (PubChem CID 25227714) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is (1aS,2R,5R,7S,7aR)-2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one.

Molecular Properties

Compound Name(1aS,2R,5R,7S,7aR)-2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one
PubChem CID25227714
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name(1aS,2R,5R,7S,7aR)-2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one
SMILESCCC[C@@H]1CC2=C(C(=O)O1)[C@@H](O)[C@@H]1O[C@@H]1[C@H]2O
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/t5-,8+,9-,10-,11+/m1/s1
InChIKeyLYVLYKYBSADXKN-IQTKVYMNSA-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'}

Analyze (1aS,2R,5R,7S,7aR)-2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,2R,5R,7S,7aR)-2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one?
The IUPAC name of (1aS,2R,5R,7S,7aR)-2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one (CID 25227714) is (1aS,2R,5R,7S,7aR)-2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one.
What is the SMILES notation for (1aS,2R,5R,7S,7aR)-2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one?
The canonical SMILES for (1aS,2R,5R,7S,7aR)-2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one is CCC[C@@H]1CC2=C(C(=O)O1)[C@@H](O)[C@@H]1O[C@@H]1[C@H]2O.
What is the InChIKey of (1aS,2R,5R,7S,7aR)-2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one?
The InChIKey is LYVLYKYBSADXKN-IQTKVYMNSA-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/t5-,8+,9-,10-,11+/m1/s1.
What are the key properties of (1aS,2R,5R,7S,7aR)-2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one?
(1aS,2R,5R,7S,7aR)-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 (1aS,2R,5R,7S,7aR)-2,7-dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one is sourced from PubChem (CID 25227714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).