5-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]hex-5-en-2-one

C14H22O2 — CID 100997719

IUPAC5-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]hex-5-en-2-one
SMILESC=C(CCC(C)=O)C1C[C@H]2CCCC[C@H]2O1
InChIInChI=1S/C14H22O2/c1-10(7-8-11(2)15)14-9-12-5-3-4-6-13(12)16-14/h12-14H,1,3-9H2,2H3/t12-,13-,14?/m1/s1
InChIKeyAFHJEIPLOFPKBC-ZFXTZCCVSA-N
MW222.33 g/mol
LogP3.26
Rot. Bonds4

About 5-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]hex-5-en-2-one

5-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]hex-5-en-2-one (PubChem CID 100997719) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 5-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]hex-5-en-2-one.

Molecular Properties

Compound Name5-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]hex-5-en-2-one
PubChem CID100997719
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name5-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]hex-5-en-2-one
SMILESC=C(CCC(C)=O)C1C[C@H]2CCCC[C@H]2O1
InChIInChI=1S/C14H22O2/c1-10(7-8-11(2)15)14-9-12-5-3-4-6-13(12)16-14/h12-14H,1,3-9H2,2H3/t12-,13-,14?/m1/s1
InChIKeyAFHJEIPLOFPKBC-ZFXTZCCVSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.26
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 5-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]hex-5-en-2-one?
The IUPAC name of 5-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]hex-5-en-2-one (CID 100997719) is 5-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]hex-5-en-2-one.
What is the SMILES notation for 5-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]hex-5-en-2-one?
The canonical SMILES for 5-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]hex-5-en-2-one is C=C(CCC(C)=O)C1C[C@H]2CCCC[C@H]2O1.
What is the InChIKey of 5-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]hex-5-en-2-one?
The InChIKey is AFHJEIPLOFPKBC-ZFXTZCCVSA-N. The full InChI is InChI=1S/C14H22O2/c1-10(7-8-11(2)15)14-9-12-5-3-4-6-13(12)16-14/h12-14H,1,3-9H2,2H3/t12-,13-,14?/m1/s1.
What are the key properties of 5-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]hex-5-en-2-one?
5-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]hex-5-en-2-one has a molecular weight of 222.33 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]hex-5-en-2-one is sourced from PubChem (CID 100997719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).