(3aR,4aR,8aR,9aS)-2,2-dimethyl-3a,4,4a,5,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-g]isochromen-7-one

C12H18O4 — CID 10998707

IUPAC(3aR,4aR,8aR,9aS)-2,2-dimethyl-3a,4,4a,5,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-g]isochromen-7-one
SMILESCC1(C)O[C@H]2C[C@@H]3CC(=O)OC[C@@H]3C[C@H]2O1
InChIInChI=1S/C12H18O4/c1-12(2)15-9-3-7-5-11(13)14-6-8(7)4-10(9)16-12/h7-10H,3-6H2,1-2H3/t7-,8+,9+,10-/m1/s1
InChIKeyBAFVXYRZZOOUDW-XFWSIPNHSA-N
MW226.27 g/mol
LogP1.48
Rot. Bonds

About (3aR,4aR,8aR,9aS)-2,2-dimethyl-3a,4,4a,5,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-g]isochromen-7-one

(3aR,4aR,8aR,9aS)-2,2-dimethyl-3a,4,4a,5,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-g]isochromen-7-one (PubChem CID 10998707) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (3aR,4aR,8aR,9aS)-2,2-dimethyl-3a,4,4a,5,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-g]isochromen-7-one.

Molecular Properties

Compound Name(3aR,4aR,8aR,9aS)-2,2-dimethyl-3a,4,4a,5,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-g]isochromen-7-one
PubChem CID10998707
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(3aR,4aR,8aR,9aS)-2,2-dimethyl-3a,4,4a,5,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-g]isochromen-7-one
SMILESCC1(C)O[C@H]2C[C@@H]3CC(=O)OC[C@@H]3C[C@H]2O1
InChIInChI=1S/C12H18O4/c1-12(2)15-9-3-7-5-11(13)14-6-8(7)4-10(9)16-12/h7-10H,3-6H2,1-2H3/t7-,8+,9+,10-/m1/s1
InChIKeyBAFVXYRZZOOUDW-XFWSIPNHSA-N
XLogP1.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,4aR,8aR,9aS)-2,2-dimethyl-3a,4,4a,5,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-g]isochromen-7-one with MolForge

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Related Compounds

2,2-Dimethylhexahydrofuro[3,4-f][1,3]benzodioxol-5(3aH)-one
CID 369600
(3aS,7aR)-7,7-diethoxy-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one
CID 102179770
Spiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydroisochromene]-1',3'-dione
CID 135082669
methyl (2S,3S,4aR,8S,8aR)-2,3-dimethoxy-2,3,8-trimethyl-6-oxo-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-7-carboxylate
CID 164681212
8,8-Dimethyl-7,9-dioxabicyclo[4.3.0]nonane-3-carboxylicacid, methyl ester
CID 536411
(1'S,4'R,5'S,8'S,12'S)-5'-methylspiro[1,3-dioxolane-2,7'-2-oxatricyclo[6.3.1.04,12]dodecane]-3'-one
CID 10015087
(3'aR,4'aS,8'aS,9'aS)-2',2',5,5-tetramethylspiro[1,3-dioxane-2,5'-3a,4,4a,6,7,8a,9,9a-octahydronaphtho[6,7-d][1,3]dioxole]-8'-one
CID 10958298
[(3aR,5R,6S,7aS)-6-acetyloxy-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl] acetate
CID 21629171
[(3aR,5R,6R,7aS)-6-acetyloxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-5-yl] acetate
CID 21629172
(1'R,4'aS,8'aR)-1'-methylspiro[1,3-dioxolane-2,5'-4,4a,6,7,8,8a-hexahydro-1H-isochromene]-3'-one
CID 21676663
(1'R,4'aS,8'aS)-1'-methylspiro[1,3-dioxolane-2,5'-4,4a,6,7,8,8a-hexahydro-1H-isochromene]-3'-one
CID 21676664
Ethyl 7-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 12561769

Frequently Asked Questions

What is the IUPAC name of (3aR,4aR,8aR,9aS)-2,2-dimethyl-3a,4,4a,5,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-g]isochromen-7-one?
The IUPAC name of (3aR,4aR,8aR,9aS)-2,2-dimethyl-3a,4,4a,5,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-g]isochromen-7-one (CID 10998707) is (3aR,4aR,8aR,9aS)-2,2-dimethyl-3a,4,4a,5,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-g]isochromen-7-one.
What is the SMILES notation for (3aR,4aR,8aR,9aS)-2,2-dimethyl-3a,4,4a,5,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-g]isochromen-7-one?
The canonical SMILES for (3aR,4aR,8aR,9aS)-2,2-dimethyl-3a,4,4a,5,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-g]isochromen-7-one is CC1(C)O[C@H]2C[C@@H]3CC(=O)OC[C@@H]3C[C@H]2O1.
What is the InChIKey of (3aR,4aR,8aR,9aS)-2,2-dimethyl-3a,4,4a,5,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-g]isochromen-7-one?
The InChIKey is BAFVXYRZZOOUDW-XFWSIPNHSA-N. The full InChI is InChI=1S/C12H18O4/c1-12(2)15-9-3-7-5-11(13)14-6-8(7)4-10(9)16-12/h7-10H,3-6H2,1-2H3/t7-,8+,9+,10-/m1/s1.
What are the key properties of (3aR,4aR,8aR,9aS)-2,2-dimethyl-3a,4,4a,5,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-g]isochromen-7-one?
(3aR,4aR,8aR,9aS)-2,2-dimethyl-3a,4,4a,5,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-g]isochromen-7-one has a molecular weight of 226.27 g/mol, XLogP of 1.48, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4aR,8aR,9aS)-2,2-dimethyl-3a,4,4a,5,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-g]isochromen-7-one is sourced from PubChem (CID 10998707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).