(5aR,9aS)-3,3-dimethyl-2,4,5a,6,7,8,9,9a-octahydrodibenzofuran-1-one

C14H20O2 — CID 6925379

IUPAC(5aR,9aS)-3,3-dimethyl-2,4,5a,6,7,8,9,9a-octahydrodibenzofuran-1-one
SMILESCC1(C)CC(=O)C2=C(C1)O[C@@H]1CCCC[C@@H]21
InChIInChI=1S/C14H20O2/c1-14(2)7-10(15)13-9-5-3-4-6-11(9)16-12(13)8-14/h9,11H,3-8H2,1-2H3/t9-,11-/m1/s1
InChIKeyJDJDXJJZYDSTLY-MWLCHTKSSA-N
MW220.31 g/mol
LogP3.22
Rot. Bonds

About (5aR,9aS)-3,3-dimethyl-2,4,5a,6,7,8,9,9a-octahydrodibenzofuran-1-one

(5aR,9aS)-3,3-dimethyl-2,4,5a,6,7,8,9,9a-octahydrodibenzofuran-1-one (PubChem CID 6925379) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (5aR,9aS)-3,3-dimethyl-2,4,5a,6,7,8,9,9a-octahydrodibenzofuran-1-one.

Molecular Properties

Compound Name(5aR,9aS)-3,3-dimethyl-2,4,5a,6,7,8,9,9a-octahydrodibenzofuran-1-one
PubChem CID6925379
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(5aR,9aS)-3,3-dimethyl-2,4,5a,6,7,8,9,9a-octahydrodibenzofuran-1-one
SMILESCC1(C)CC(=O)C2=C(C1)O[C@@H]1CCCC[C@@H]21
InChIInChI=1S/C14H20O2/c1-14(2)7-10(15)13-9-5-3-4-6-11(9)16-12(13)8-14/h9,11H,3-8H2,1-2H3/t9-,11-/m1/s1
InChIKeyJDJDXJJZYDSTLY-MWLCHTKSSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-3,3-dimethyl-2,4,5a,6,7,8,9,9a-octahydrodibenzofuran-1-one?
The IUPAC name of (5aR,9aS)-3,3-dimethyl-2,4,5a,6,7,8,9,9a-octahydrodibenzofuran-1-one (CID 6925379) is (5aR,9aS)-3,3-dimethyl-2,4,5a,6,7,8,9,9a-octahydrodibenzofuran-1-one.
What is the SMILES notation for (5aR,9aS)-3,3-dimethyl-2,4,5a,6,7,8,9,9a-octahydrodibenzofuran-1-one?
The canonical SMILES for (5aR,9aS)-3,3-dimethyl-2,4,5a,6,7,8,9,9a-octahydrodibenzofuran-1-one is CC1(C)CC(=O)C2=C(C1)O[C@@H]1CCCC[C@@H]21.
What is the InChIKey of (5aR,9aS)-3,3-dimethyl-2,4,5a,6,7,8,9,9a-octahydrodibenzofuran-1-one?
The InChIKey is JDJDXJJZYDSTLY-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H20O2/c1-14(2)7-10(15)13-9-5-3-4-6-11(9)16-12(13)8-14/h9,11H,3-8H2,1-2H3/t9-,11-/m1/s1.
What are the key properties of (5aR,9aS)-3,3-dimethyl-2,4,5a,6,7,8,9,9a-octahydrodibenzofuran-1-one?
(5aR,9aS)-3,3-dimethyl-2,4,5a,6,7,8,9,9a-octahydrodibenzofuran-1-one has a molecular weight of 220.31 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-3,3-dimethyl-2,4,5a,6,7,8,9,9a-octahydrodibenzofuran-1-one is sourced from PubChem (CID 6925379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).