(5aS,10Z,11aS)-3,4,5a,6,7,8,9,11a-octahydro-2H-cycloocta[b][1]benzofuran-1-one

C14H18O2 — CID 11310526

IUPAC(5aS,10Z,11aS)-3,4,5a,6,7,8,9,11a-octahydro-2H-cycloocta[b][1]benzofuran-1-one
SMILESO=C1CCCC2=C1[C@@H]1/C=C\CCCC[C@@H]1O2
InChIInChI=1S/C14H18O2/c15-11-7-5-9-13-14(11)10-6-3-1-2-4-8-12(10)16-13/h3,6,10,12H,1-2,4-5,7-9H2/b6-3-/t10-,12+/m1/s1
InChIKeyVRCSQBJJQOUFPA-UAJXTSGYSA-N
MW218.30 g/mol
LogP3.14
Rot. Bonds

About (5aS,10Z,11aS)-3,4,5a,6,7,8,9,11a-octahydro-2H-cycloocta[b][1]benzofuran-1-one

(5aS,10Z,11aS)-3,4,5a,6,7,8,9,11a-octahydro-2H-cycloocta[b][1]benzofuran-1-one (PubChem CID 11310526) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (5aS,10Z,11aS)-3,4,5a,6,7,8,9,11a-octahydro-2H-cycloocta[b][1]benzofuran-1-one.

Molecular Properties

Compound Name(5aS,10Z,11aS)-3,4,5a,6,7,8,9,11a-octahydro-2H-cycloocta[b][1]benzofuran-1-one
PubChem CID11310526
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(5aS,10Z,11aS)-3,4,5a,6,7,8,9,11a-octahydro-2H-cycloocta[b][1]benzofuran-1-one
SMILESO=C1CCCC2=C1[C@@H]1/C=C\CCCC[C@@H]1O2
InChIInChI=1S/C14H18O2/c15-11-7-5-9-13-14(11)10-6-3-1-2-4-8-12(10)16-13/h3,6,10,12H,1-2,4-5,7-9H2/b6-3-/t10-,12+/m1/s1
InChIKeyVRCSQBJJQOUFPA-UAJXTSGYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5aS,10Z,11aS)-3,4,5a,6,7,8,9,11a-octahydro-2H-cycloocta[b][1]benzofuran-1-one?
The IUPAC name of (5aS,10Z,11aS)-3,4,5a,6,7,8,9,11a-octahydro-2H-cycloocta[b][1]benzofuran-1-one (CID 11310526) is (5aS,10Z,11aS)-3,4,5a,6,7,8,9,11a-octahydro-2H-cycloocta[b][1]benzofuran-1-one.
What is the SMILES notation for (5aS,10Z,11aS)-3,4,5a,6,7,8,9,11a-octahydro-2H-cycloocta[b][1]benzofuran-1-one?
The canonical SMILES for (5aS,10Z,11aS)-3,4,5a,6,7,8,9,11a-octahydro-2H-cycloocta[b][1]benzofuran-1-one is O=C1CCCC2=C1[C@@H]1/C=C\CCCC[C@@H]1O2.
What is the InChIKey of (5aS,10Z,11aS)-3,4,5a,6,7,8,9,11a-octahydro-2H-cycloocta[b][1]benzofuran-1-one?
The InChIKey is VRCSQBJJQOUFPA-UAJXTSGYSA-N. The full InChI is InChI=1S/C14H18O2/c15-11-7-5-9-13-14(11)10-6-3-1-2-4-8-12(10)16-13/h3,6,10,12H,1-2,4-5,7-9H2/b6-3-/t10-,12+/m1/s1.
What are the key properties of (5aS,10Z,11aS)-3,4,5a,6,7,8,9,11a-octahydro-2H-cycloocta[b][1]benzofuran-1-one?
(5aS,10Z,11aS)-3,4,5a,6,7,8,9,11a-octahydro-2H-cycloocta[b][1]benzofuran-1-one has a molecular weight of 218.30 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,10Z,11aS)-3,4,5a,6,7,8,9,11a-octahydro-2H-cycloocta[b][1]benzofuran-1-one is sourced from PubChem (CID 11310526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).