(1aR,2R,3R,6R,6aS)-3-[(E)-dec-1-enyl]-1a,2,3,5,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-2,6-diol

C18H28O4 — CID 146684226

IUPAC(1aR,2R,3R,6R,6aS)-3-[(E)-dec-1-enyl]-1a,2,3,5,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-2,6-diol
SMILESCCCCCCCC/C=C/[C@H]1OCC2=C1[C@@H](O)[C@H]1O[C@H]1[C@@H]2O
InChIInChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-9-10-13-14-12(11-21-13)15(19)17-18(22-17)16(14)20/h9-10,13,15-20H,2-8,11H2,1H3/b10-9+/t13-,15-,16-,17+,18-/m1/s1
InChIKeyYXMHQWJPKMZBCK-XHIWFTMBSA-N
MW308.42 g/mol
LogP2.49
Rot. Bonds8

About (1aR,2R,3R,6R,6aS)-3-[(E)-dec-1-enyl]-1a,2,3,5,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-2,6-diol

(1aR,2R,3R,6R,6aS)-3-[(E)-dec-1-enyl]-1a,2,3,5,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-2,6-diol (PubChem CID 146684226) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (1aR,2R,3R,6R,6aS)-3-[(E)-dec-1-enyl]-1a,2,3,5,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-2,6-diol.

Molecular Properties

Compound Name(1aR,2R,3R,6R,6aS)-3-[(E)-dec-1-enyl]-1a,2,3,5,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-2,6-diol
PubChem CID146684226
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(1aR,2R,3R,6R,6aS)-3-[(E)-dec-1-enyl]-1a,2,3,5,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-2,6-diol
SMILESCCCCCCCC/C=C/[C@H]1OCC2=C1[C@@H](O)[C@H]1O[C@H]1[C@@H]2O
InChIInChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-9-10-13-14-12(11-21-13)15(19)17-18(22-17)16(14)20/h9-10,13,15-20H,2-8,11H2,1H3/b10-9+/t13-,15-,16-,17+,18-/m1/s1
InChIKeyYXMHQWJPKMZBCK-XHIWFTMBSA-N
XLogP2.49
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1aR,2R,3R,6R,6aS)-3-[(E)-dec-1-enyl]-1a,2,3,5,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-2,6-diol with MolForge

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Related Compounds

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(3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione
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CID 87423856
3-oct-1-enyloxolane-2,5-dione
CID 24442
[(3R,6S)-3-methyl-6-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran-5-yl]methanol
CID 67805506
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CID 139774463

Frequently Asked Questions

What is the IUPAC name of (1aR,2R,3R,6R,6aS)-3-[(E)-dec-1-enyl]-1a,2,3,5,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-2,6-diol?
The IUPAC name of (1aR,2R,3R,6R,6aS)-3-[(E)-dec-1-enyl]-1a,2,3,5,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-2,6-diol (CID 146684226) is (1aR,2R,3R,6R,6aS)-3-[(E)-dec-1-enyl]-1a,2,3,5,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-2,6-diol.
What is the SMILES notation for (1aR,2R,3R,6R,6aS)-3-[(E)-dec-1-enyl]-1a,2,3,5,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-2,6-diol?
The canonical SMILES for (1aR,2R,3R,6R,6aS)-3-[(E)-dec-1-enyl]-1a,2,3,5,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-2,6-diol is CCCCCCCC/C=C/[C@H]1OCC2=C1[C@@H](O)[C@H]1O[C@H]1[C@@H]2O.
What is the InChIKey of (1aR,2R,3R,6R,6aS)-3-[(E)-dec-1-enyl]-1a,2,3,5,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-2,6-diol?
The InChIKey is YXMHQWJPKMZBCK-XHIWFTMBSA-N. The full InChI is InChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-9-10-13-14-12(11-21-13)15(19)17-18(22-17)16(14)20/h9-10,13,15-20H,2-8,11H2,1H3/b10-9+/t13-,15-,16-,17+,18-/m1/s1.
What are the key properties of (1aR,2R,3R,6R,6aS)-3-[(E)-dec-1-enyl]-1a,2,3,5,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-2,6-diol?
(1aR,2R,3R,6R,6aS)-3-[(E)-dec-1-enyl]-1a,2,3,5,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-2,6-diol has a molecular weight of 308.42 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2R,3R,6R,6aS)-3-[(E)-dec-1-enyl]-1a,2,3,5,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-2,6-diol is sourced from PubChem (CID 146684226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).