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

C18H26O6 — CID 171343518

IUPAC(1aR,2R,5R,6R,6aS)-2,6-dihydroxy-5-(2-oxodecyl)-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one
SMILESCCCCCCCCC(=O)C[C@H]1OC(=O)C2=C1[C@@H](O)[C@@H]1O[C@@H]1[C@@H]2O
InChIInChI=1S/C18H26O6/c1-2-3-4-5-6-7-8-10(19)9-11-12-13(18(22)23-11)15(21)17-16(24-17)14(12)20/h11,14-17,20-21H,2-9H2,1H3/t11-,14-,15-,16+,17-/m1/s1
InChIKeyFSCMEDUHVZQZBK-OFGYBXGMSA-N
MW338.40 g/mol
LogP1.42
Rot. Bonds9

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

(1aR,2R,5R,6R,6aS)-2,6-dihydroxy-5-(2-oxodecyl)-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one (PubChem CID 171343518) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is (1aR,2R,5R,6R,6aS)-2,6-dihydroxy-5-(2-oxodecyl)-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one.

Molecular Properties

Compound Name(1aR,2R,5R,6R,6aS)-2,6-dihydroxy-5-(2-oxodecyl)-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one
PubChem CID171343518
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name(1aR,2R,5R,6R,6aS)-2,6-dihydroxy-5-(2-oxodecyl)-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one
SMILESCCCCCCCCC(=O)C[C@H]1OC(=O)C2=C1[C@@H](O)[C@@H]1O[C@@H]1[C@@H]2O
InChIInChI=1S/C18H26O6/c1-2-3-4-5-6-7-8-10(19)9-11-12-13(18(22)23-11)15(21)17-16(24-17)14(12)20/h11,14-17,20-21H,2-9H2,1H3/t11-,14-,15-,16+,17-/m1/s1
InChIKeyFSCMEDUHVZQZBK-OFGYBXGMSA-N
XLogP1.42
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-2,6-dihydroxy-5-(2-oxodecyl)-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one?
The IUPAC name of (1aR,2R,5R,6R,6aS)-2,6-dihydroxy-5-(2-oxodecyl)-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one (CID 171343518) is (1aR,2R,5R,6R,6aS)-2,6-dihydroxy-5-(2-oxodecyl)-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)-2,6-dihydroxy-5-(2-oxodecyl)-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one?
The canonical SMILES for (1aR,2R,5R,6R,6aS)-2,6-dihydroxy-5-(2-oxodecyl)-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one is CCCCCCCCC(=O)C[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)-2,6-dihydroxy-5-(2-oxodecyl)-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one?
The InChIKey is FSCMEDUHVZQZBK-OFGYBXGMSA-N. The full InChI is InChI=1S/C18H26O6/c1-2-3-4-5-6-7-8-10(19)9-11-12-13(18(22)23-11)15(21)17-16(24-17)14(12)20/h11,14-17,20-21H,2-9H2,1H3/t11-,14-,15-,16+,17-/m1/s1.
What are the key properties of (1aR,2R,5R,6R,6aS)-2,6-dihydroxy-5-(2-oxodecyl)-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one?
(1aR,2R,5R,6R,6aS)-2,6-dihydroxy-5-(2-oxodecyl)-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one has a molecular weight of 338.40 g/mol, XLogP of 1.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2R,5R,6R,6aS)-2,6-dihydroxy-5-(2-oxodecyl)-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one is sourced from PubChem (CID 171343518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).