(3aR,11cS)-5-methyl-3-methylidene-3a,4,5,11c-tetrahydronaphtho[2,1-g][1]benzofuran-2-one

C18H16O2 — CID 158856851

IUPAC(3aR,11cS)-5-methyl-3-methylidene-3a,4,5,11c-tetrahydronaphtho[2,1-g][1]benzofuran-2-one
SMILESC=C1C(=O)O[C@@H]2c3c(ccc4ccccc34)C(C)C[C@H]12
InChIInChI=1S/C18H16O2/c1-10-9-15-11(2)18(19)20-17(15)16-13(10)8-7-12-5-3-4-6-14(12)16/h3-8,10,15,17H,2,9H2,1H3/t10?,15-,17+/m1/s1
InChIKeyJADWKPQFGKXDFS-KTITXKAJSA-N
MW264.32 g/mol
LogP4.12
Rot. Bonds

About (3aR,11cS)-5-methyl-3-methylidene-3a,4,5,11c-tetrahydronaphtho[2,1-g][1]benzofuran-2-one

(3aR,11cS)-5-methyl-3-methylidene-3a,4,5,11c-tetrahydronaphtho[2,1-g][1]benzofuran-2-one (PubChem CID 158856851) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3aR,11cS)-5-methyl-3-methylidene-3a,4,5,11c-tetrahydronaphtho[2,1-g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aR,11cS)-5-methyl-3-methylidene-3a,4,5,11c-tetrahydronaphtho[2,1-g][1]benzofuran-2-one
PubChem CID158856851
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Name(3aR,11cS)-5-methyl-3-methylidene-3a,4,5,11c-tetrahydronaphtho[2,1-g][1]benzofuran-2-one
SMILESC=C1C(=O)O[C@@H]2c3c(ccc4ccccc34)C(C)C[C@H]12
InChIInChI=1S/C18H16O2/c1-10-9-15-11(2)18(19)20-17(15)16-13(10)8-7-12-5-3-4-6-14(12)16/h3-8,10,15,17H,2,9H2,1H3/t10?,15-,17+/m1/s1
InChIKeyJADWKPQFGKXDFS-KTITXKAJSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,11cS)-5-methyl-3-methylidene-3a,4,5,11c-tetrahydronaphtho[2,1-g][1]benzofuran-2-one?
The IUPAC name of (3aR,11cS)-5-methyl-3-methylidene-3a,4,5,11c-tetrahydronaphtho[2,1-g][1]benzofuran-2-one (CID 158856851) is (3aR,11cS)-5-methyl-3-methylidene-3a,4,5,11c-tetrahydronaphtho[2,1-g][1]benzofuran-2-one.
What is the SMILES notation for (3aR,11cS)-5-methyl-3-methylidene-3a,4,5,11c-tetrahydronaphtho[2,1-g][1]benzofuran-2-one?
The canonical SMILES for (3aR,11cS)-5-methyl-3-methylidene-3a,4,5,11c-tetrahydronaphtho[2,1-g][1]benzofuran-2-one is C=C1C(=O)O[C@@H]2c3c(ccc4ccccc34)C(C)C[C@H]12.
What is the InChIKey of (3aR,11cS)-5-methyl-3-methylidene-3a,4,5,11c-tetrahydronaphtho[2,1-g][1]benzofuran-2-one?
The InChIKey is JADWKPQFGKXDFS-KTITXKAJSA-N. The full InChI is InChI=1S/C18H16O2/c1-10-9-15-11(2)18(19)20-17(15)16-13(10)8-7-12-5-3-4-6-14(12)16/h3-8,10,15,17H,2,9H2,1H3/t10?,15-,17+/m1/s1.
What are the key properties of (3aR,11cS)-5-methyl-3-methylidene-3a,4,5,11c-tetrahydronaphtho[2,1-g][1]benzofuran-2-one?
(3aR,11cS)-5-methyl-3-methylidene-3a,4,5,11c-tetrahydronaphtho[2,1-g][1]benzofuran-2-one has a molecular weight of 264.32 g/mol, XLogP of 4.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,11cS)-5-methyl-3-methylidene-3a,4,5,11c-tetrahydronaphtho[2,1-g][1]benzofuran-2-one is sourced from PubChem (CID 158856851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).