(5aS,9aS)-3,3-dimethyl-2,4,5a,8,9,9a-hexahydrodibenzofuran-1-one

C14H18O2 — CID 10082122

IUPAC(5aS,9aS)-3,3-dimethyl-2,4,5a,8,9,9a-hexahydrodibenzofuran-1-one
SMILESCC1(C)CC(=O)C2=C(C1)O[C@H]1C=CCC[C@@H]21
InChIInChI=1S/C14H18O2/c1-14(2)7-10(15)13-9-5-3-4-6-11(9)16-12(13)8-14/h4,6,9,11H,3,5,7-8H2,1-2H3/t9-,11+/m1/s1
InChIKeyDXUABAYWYWILBL-KOLCDFICSA-N
MW218.30 g/mol
LogP2.99
Rot. Bonds

About (5aS,9aS)-3,3-dimethyl-2,4,5a,8,9,9a-hexahydrodibenzofuran-1-one

(5aS,9aS)-3,3-dimethyl-2,4,5a,8,9,9a-hexahydrodibenzofuran-1-one (PubChem CID 10082122) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (5aS,9aS)-3,3-dimethyl-2,4,5a,8,9,9a-hexahydrodibenzofuran-1-one.

Molecular Properties

Compound Name(5aS,9aS)-3,3-dimethyl-2,4,5a,8,9,9a-hexahydrodibenzofuran-1-one
PubChem CID10082122
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(5aS,9aS)-3,3-dimethyl-2,4,5a,8,9,9a-hexahydrodibenzofuran-1-one
SMILESCC1(C)CC(=O)C2=C(C1)O[C@H]1C=CCC[C@@H]21
InChIInChI=1S/C14H18O2/c1-14(2)7-10(15)13-9-5-3-4-6-11(9)16-12(13)8-14/h4,6,9,11H,3,5,7-8H2,1-2H3/t9-,11+/m1/s1
InChIKeyDXUABAYWYWILBL-KOLCDFICSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5aS,9aS)-3,3-dimethyl-2,4,5a,8,9,9a-hexahydrodibenzofuran-1-one with MolForge

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Related Compounds

(1R,9R,13S)-13-iodo-5,5-dimethyl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one
CID 11142509
2-cyclohex-2-en-1-yl-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 11790726
(3aS,7aS)-3-propan-2-ylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-one
CID 101022900
(3aR,8bR)-2,6,6-trimethyl-1-(5-methylfuran-2-yl)-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one
CID 122366848
3,3,6,6-tetramethyl-9-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 12996042
3-benzoyl-6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 102136475
methyl (3aR,8bS)-3-hydroxy-6,6-dimethyl-8-oxo-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
CID 132969808
(2S,4R)-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-7,7-dimethyl-2-phenyl-3,4,6,8-tetrahydro-2H-chromen-5-one
CID 1106078
(4S)-2-hydroxy-7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydro-2H-chromen-5-one
CID 102396317
(2R,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 7408067
(2R,3S)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 7408066
2-amino-4-cyclohex-3-en-1-yl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 612456

Frequently Asked Questions

What is the IUPAC name of (5aS,9aS)-3,3-dimethyl-2,4,5a,8,9,9a-hexahydrodibenzofuran-1-one?
The IUPAC name of (5aS,9aS)-3,3-dimethyl-2,4,5a,8,9,9a-hexahydrodibenzofuran-1-one (CID 10082122) is (5aS,9aS)-3,3-dimethyl-2,4,5a,8,9,9a-hexahydrodibenzofuran-1-one.
What is the SMILES notation for (5aS,9aS)-3,3-dimethyl-2,4,5a,8,9,9a-hexahydrodibenzofuran-1-one?
The canonical SMILES for (5aS,9aS)-3,3-dimethyl-2,4,5a,8,9,9a-hexahydrodibenzofuran-1-one is CC1(C)CC(=O)C2=C(C1)O[C@H]1C=CCC[C@@H]21.
What is the InChIKey of (5aS,9aS)-3,3-dimethyl-2,4,5a,8,9,9a-hexahydrodibenzofuran-1-one?
The InChIKey is DXUABAYWYWILBL-KOLCDFICSA-N. The full InChI is InChI=1S/C14H18O2/c1-14(2)7-10(15)13-9-5-3-4-6-11(9)16-12(13)8-14/h4,6,9,11H,3,5,7-8H2,1-2H3/t9-,11+/m1/s1.
What are the key properties of (5aS,9aS)-3,3-dimethyl-2,4,5a,8,9,9a-hexahydrodibenzofuran-1-one?
(5aS,9aS)-3,3-dimethyl-2,4,5a,8,9,9a-hexahydrodibenzofuran-1-one has a molecular weight of 218.30 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-3,3-dimethyl-2,4,5a,8,9,9a-hexahydrodibenzofuran-1-one is sourced from PubChem (CID 10082122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).