(1aR,2R,5R,6R,6aS)-5-hexyl-2,6-dihydroxy-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one

C14H20O5 — CID 3009420

IUPAC(1aR,2R,5R,6R,6aS)-5-hexyl-2,6-dihydroxy-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one
SMILESCCCCCC[C@H]1OC(=O)C2=C1[C@@H](O)[C@@H]1O[C@@H]1[C@@H]2O
InChIInChI=1S/C14H20O5/c1-2-3-4-5-6-7-8-9(14(17)18-7)11(16)13-12(19-13)10(8)15/h7,10-13,15-16H,2-6H2,1H3/t7-,10-,11-,12+,13-/m1/s1
InChIKeyOHAVJEXAZZCXML-KDRYVUTISA-N
MW268.31 g/mol
LogP0.68
Rot. Bonds5

About (1aR,2R,5R,6R,6aS)-5-hexyl-2,6-dihydroxy-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one

(1aR,2R,5R,6R,6aS)-5-hexyl-2,6-dihydroxy-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one (PubChem CID 3009420) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is (1aR,2R,5R,6R,6aS)-5-hexyl-2,6-dihydroxy-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one.

Molecular Properties

Compound Name(1aR,2R,5R,6R,6aS)-5-hexyl-2,6-dihydroxy-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one
PubChem CID3009420
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name(1aR,2R,5R,6R,6aS)-5-hexyl-2,6-dihydroxy-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one
SMILESCCCCCC[C@H]1OC(=O)C2=C1[C@@H](O)[C@@H]1O[C@@H]1[C@@H]2O
InChIInChI=1S/C14H20O5/c1-2-3-4-5-6-7-8-9(14(17)18-7)11(16)13-12(19-13)10(8)15/h7,10-13,15-16H,2-6H2,1H3/t7-,10-,11-,12+,13-/m1/s1
InChIKeyOHAVJEXAZZCXML-KDRYVUTISA-N
XLogP0.68
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1aR,2R,5R,6R,6aS)-5-hexyl-2,6-dihydroxy-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one?
The IUPAC name of (1aR,2R,5R,6R,6aS)-5-hexyl-2,6-dihydroxy-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one (CID 3009420) is (1aR,2R,5R,6R,6aS)-5-hexyl-2,6-dihydroxy-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one.
What is the SMILES notation for (1aR,2R,5R,6R,6aS)-5-hexyl-2,6-dihydroxy-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one?
The canonical SMILES for (1aR,2R,5R,6R,6aS)-5-hexyl-2,6-dihydroxy-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one is CCCCCC[C@H]1OC(=O)C2=C1[C@@H](O)[C@@H]1O[C@@H]1[C@@H]2O.
What is the InChIKey of (1aR,2R,5R,6R,6aS)-5-hexyl-2,6-dihydroxy-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one?
The InChIKey is OHAVJEXAZZCXML-KDRYVUTISA-N. The full InChI is InChI=1S/C14H20O5/c1-2-3-4-5-6-7-8-9(14(17)18-7)11(16)13-12(19-13)10(8)15/h7,10-13,15-16H,2-6H2,1H3/t7-,10-,11-,12+,13-/m1/s1.
What are the key properties of (1aR,2R,5R,6R,6aS)-5-hexyl-2,6-dihydroxy-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one?
(1aR,2R,5R,6R,6aS)-5-hexyl-2,6-dihydroxy-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one has a molecular weight of 268.31 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2R,5R,6R,6aS)-5-hexyl-2,6-dihydroxy-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one is sourced from PubChem (CID 3009420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).