(3aR,8aR,9aR)-8a-methyl-3-methylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,5-dione

C14H16O3 — CID 162848926

IUPAC(3aR,8aR,9aR)-8a-methyl-3-methylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,5-dione
SMILESC=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=O)C3=C[C@H]12
InChIInChI=1S/C14H16O3/c1-8-9-6-10-11(15)4-3-5-14(10,2)7-12(9)17-13(8)16/h6,9,12H,1,3-5,7H2,2H3/t9-,12-,14-/m1/s1
InChIKeyMVUOIVFSPUITKN-GAJTVXKRSA-N
MW232.28 g/mol
LogP2.17
Rot. Bonds

About (3aR,8aR,9aR)-8a-methyl-3-methylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,5-dione

(3aR,8aR,9aR)-8a-methyl-3-methylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,5-dione (PubChem CID 162848926) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (3aR,8aR,9aR)-8a-methyl-3-methylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,5-dione.

Molecular Properties

Compound Name(3aR,8aR,9aR)-8a-methyl-3-methylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,5-dione
PubChem CID162848926
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(3aR,8aR,9aR)-8a-methyl-3-methylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,5-dione
SMILESC=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=O)C3=C[C@H]12
InChIInChI=1S/C14H16O3/c1-8-9-6-10-11(15)4-3-5-14(10,2)7-12(9)17-13(8)16/h6,9,12H,1,3-5,7H2,2H3/t9-,12-,14-/m1/s1
InChIKeyMVUOIVFSPUITKN-GAJTVXKRSA-N
XLogP2.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,8aR,9aR)-8a-methyl-3-methylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(-)-Santonin
CID 221071
(+)-Alantolactone
CID 72724
Bohlmann K2631
CID 327378
(-)-Xanthatin
CID 5281511
Dehydrofarinosin
CID 329302
Dehydroleucodine
CID 73440
Encelin
CID 72540
Sedanolide
CID 5018391
Aromaticin
CID 282529
Tomentosin
CID 155173
(2S,5S,6S,9S)-5,9,13-trimethyl-3-oxatricyclo[7.4.0.0<2,6>]trideca-1(13),10-die ne-4,12-dione
CID 16682405
7-Methyl-3-Methylidene-6-(3-Oxobutyl)-4,7,8,8A-Tetrahydro-3Ah-Cyclohepta(B)Furan-2-One
CID 540288

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR,9aR)-8a-methyl-3-methylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,5-dione?
The IUPAC name of (3aR,8aR,9aR)-8a-methyl-3-methylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,5-dione (CID 162848926) is (3aR,8aR,9aR)-8a-methyl-3-methylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,5-dione.
What is the SMILES notation for (3aR,8aR,9aR)-8a-methyl-3-methylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,5-dione?
The canonical SMILES for (3aR,8aR,9aR)-8a-methyl-3-methylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,5-dione is C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=O)C3=C[C@H]12.
What is the InChIKey of (3aR,8aR,9aR)-8a-methyl-3-methylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,5-dione?
The InChIKey is MVUOIVFSPUITKN-GAJTVXKRSA-N. The full InChI is InChI=1S/C14H16O3/c1-8-9-6-10-11(15)4-3-5-14(10,2)7-12(9)17-13(8)16/h6,9,12H,1,3-5,7H2,2H3/t9-,12-,14-/m1/s1.
What are the key properties of (3aR,8aR,9aR)-8a-methyl-3-methylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,5-dione?
(3aR,8aR,9aR)-8a-methyl-3-methylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,5-dione has a molecular weight of 232.28 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR,9aR)-8a-methyl-3-methylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,5-dione is sourced from PubChem (CID 162848926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).