(8aR)-8a-ethenyl-3-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one

C16H18O2 — CID 144967836

IUPAC(8aR)-8a-ethenyl-3-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
SMILESC=C[C@@]12C=C3OC(=O)C(C)=C3CC1C(=C)CCC2
InChIInChI=1S/C16H18O2/c1-4-16-7-5-6-10(2)13(16)8-12-11(3)15(17)18-14(12)9-16/h4,9,13H,1-2,5-8H2,3H3/t13?,16-/m1/s1
InChIKeyOLAJVHQZKKWEBK-FQNRMIAFSA-N
MW242.32 g/mol
LogP3.68
Rot. Bonds1

About (8aR)-8a-ethenyl-3-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one

(8aR)-8a-ethenyl-3-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one (PubChem CID 144967836) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is (8aR)-8a-ethenyl-3-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(8aR)-8a-ethenyl-3-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
PubChem CID144967836
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name(8aR)-8a-ethenyl-3-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
SMILESC=C[C@@]12C=C3OC(=O)C(C)=C3CC1C(=C)CCC2
InChIInChI=1S/C16H18O2/c1-4-16-7-5-6-10(2)13(16)8-12-11(3)15(17)18-14(12)9-16/h4,9,13H,1-2,5-8H2,3H3/t13?,16-/m1/s1
InChIKeyOLAJVHQZKKWEBK-FQNRMIAFSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.68
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 (8aR)-8a-ethenyl-3-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (8aR)-8a-ethenyl-3-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one (CID 144967836) is (8aR)-8a-ethenyl-3-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (8aR)-8a-ethenyl-3-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (8aR)-8a-ethenyl-3-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one is C=C[C@@]12C=C3OC(=O)C(C)=C3CC1C(=C)CCC2.
What is the InChIKey of (8aR)-8a-ethenyl-3-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The InChIKey is OLAJVHQZKKWEBK-FQNRMIAFSA-N. The full InChI is InChI=1S/C16H18O2/c1-4-16-7-5-6-10(2)13(16)8-12-11(3)15(17)18-14(12)9-16/h4,9,13H,1-2,5-8H2,3H3/t13?,16-/m1/s1.
What are the key properties of (8aR)-8a-ethenyl-3-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
(8aR)-8a-ethenyl-3-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one has a molecular weight of 242.32 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-8a-ethenyl-3-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 144967836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).