(3aR,6aS,9aR)-2,2,6a-trimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1]benzofuran-8-one

C12H18O4 — CID 10823117

IUPAC(3aR,6aS,9aR)-2,2,6a-trimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1]benzofuran-8-one
SMILESCC1(C)O[C@@H]2CCC[C@@]3(C)CC(=O)O[C@@]23O1
InChIInChI=1S/C12H18O4/c1-10(2)14-8-5-4-6-11(3)7-9(13)15-12(8,11)16-10/h8H,4-7H2,1-3H3/t8-,11+,12-/m1/s1
InChIKeyPJDLQRCYLWDKEK-JFUSQASVSA-N
MW226.27 g/mol
LogP1.97
Rot. Bonds

About (3aR,6aS,9aR)-2,2,6a-trimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1]benzofuran-8-one

(3aR,6aS,9aR)-2,2,6a-trimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1]benzofuran-8-one (PubChem CID 10823117) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (3aR,6aS,9aR)-2,2,6a-trimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1]benzofuran-8-one.

Molecular Properties

Compound Name(3aR,6aS,9aR)-2,2,6a-trimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1]benzofuran-8-one
PubChem CID10823117
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(3aR,6aS,9aR)-2,2,6a-trimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1]benzofuran-8-one
SMILESCC1(C)O[C@@H]2CCC[C@@]3(C)CC(=O)O[C@@]23O1
InChIInChI=1S/C12H18O4/c1-10(2)14-8-5-4-6-11(3)7-9(13)15-12(8,11)16-10/h8H,4-7H2,1-3H3/t8-,11+,12-/m1/s1
InChIKeyPJDLQRCYLWDKEK-JFUSQASVSA-N
XLogP1.97
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 ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS,9aR)-2,2,6a-trimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1]benzofuran-8-one with MolForge

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Related Compounds

2,2-Dimethylhexahydrofuro[3,4-f][1,3]benzodioxol-5(3aH)-one
CID 369600
(3'aS,7'aR)-spiro[1,3-dioxolane-2,7'-3,3a,4,5,6,7a-hexahydro-1-benzofuran]-2'-one
CID 102179769
(3aS,7aR)-7,7-diethoxy-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one
CID 102179770
(1R,2R,4R,5S,7R)-9,9-dimethylspiro[3,8,10-trioxatricyclo[5.3.0.02,4]decane-5,5'-oxolane]-2'-one
CID 102404948
Ethyl 4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.0~2,6~]undecane-8-carboxylate
CID 45035463
8,8-Dimethyl-7,9-dioxabicyclo[4.3.0]nonane-3-carboxylicacid, methyl ester
CID 536411
[(3aR,5R,6R,7aS)-6-acetyloxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-5-yl] acetate
CID 21629172
6-(2-methyl-1,3-dioxolan-2-yl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 12375742
1,4,10-Trioxa-dispiro[4.2.4.2]tetradecan-9-one
CID 13671287
6-Methyl-1,4-dioxaspiro[4.5]decane-6-propionic acid methyl ester
CID 53816237
6-Propyl-1,4-dioxaspiro[4.5]decane-6-propionic acid methyl ester
CID 53887181
methyl 2-[(7R)-6,6-dimethyl-1,4-dioxaspiro[4.5]decan-7-yl]acetate
CID 53950553

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS,9aR)-2,2,6a-trimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1]benzofuran-8-one?
The IUPAC name of (3aR,6aS,9aR)-2,2,6a-trimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1]benzofuran-8-one (CID 10823117) is (3aR,6aS,9aR)-2,2,6a-trimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1]benzofuran-8-one.
What is the SMILES notation for (3aR,6aS,9aR)-2,2,6a-trimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1]benzofuran-8-one?
The canonical SMILES for (3aR,6aS,9aR)-2,2,6a-trimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1]benzofuran-8-one is CC1(C)O[C@@H]2CCC[C@@]3(C)CC(=O)O[C@@]23O1.
What is the InChIKey of (3aR,6aS,9aR)-2,2,6a-trimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1]benzofuran-8-one?
The InChIKey is PJDLQRCYLWDKEK-JFUSQASVSA-N. The full InChI is InChI=1S/C12H18O4/c1-10(2)14-8-5-4-6-11(3)7-9(13)15-12(8,11)16-10/h8H,4-7H2,1-3H3/t8-,11+,12-/m1/s1.
What are the key properties of (3aR,6aS,9aR)-2,2,6a-trimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1]benzofuran-8-one?
(3aR,6aS,9aR)-2,2,6a-trimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1]benzofuran-8-one has a molecular weight of 226.27 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS,9aR)-2,2,6a-trimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1]benzofuran-8-one is sourced from PubChem (CID 10823117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).