(3aR,5R,6R,7R,7aR)-6-methoxy-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one

C12H20O4 — CID 11218437

IUPAC(3aR,5R,6R,7R,7aR)-6-methoxy-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
SMILESCO[C@@H]1[C@@H](C)[C@H]2OC(C)(C)O[C@H]2C(=O)[C@@H]1C
InChIInChI=1S/C12H20O4/c1-6-8(13)11-10(7(2)9(6)14-5)15-12(3,4)16-11/h6-7,9-11H,1-5H3/t6-,7+,9-,10+,11-/m0/s1
InChIKeyMGIQFQXTQLSXEY-WJOISOPKSA-N
MW228.29 g/mol
LogP1.38
Rot. Bonds1

About (3aR,5R,6R,7R,7aR)-6-methoxy-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one

(3aR,5R,6R,7R,7aR)-6-methoxy-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one (PubChem CID 11218437) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3aR,5R,6R,7R,7aR)-6-methoxy-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aR,5R,6R,7R,7aR)-6-methoxy-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
PubChem CID11218437
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(3aR,5R,6R,7R,7aR)-6-methoxy-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
SMILESCO[C@@H]1[C@@H](C)[C@H]2OC(C)(C)O[C@H]2C(=O)[C@@H]1C
InChIInChI=1S/C12H20O4/c1-6-8(13)11-10(7(2)9(6)14-5)15-12(3,4)16-11/h6-7,9-11H,1-5H3/t6-,7+,9-,10+,11-/m0/s1
InChIKeyMGIQFQXTQLSXEY-WJOISOPKSA-N
XLogP1.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,5R,6R,7R,7aR)-6-methoxy-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one with MolForge

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Launch Full Analysis

Related Compounds

Methyl 4,7-diacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
CID 322791
(3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
CID 10587168
(3R,7R,9R)-7-(fluoromethyl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 60067835
(1R,3R,7R,9R)-7-(2-hydroxypropan-2-yl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 10732978
(3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,5,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
CID 11832032
(3aR,6S,7aR)-6-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,3a-trimethyl-5,6,7,7a-tetrahydro-1,3-benzodioxol-4-one
CID 134864306
propan-2-yl (3aS,5aR,7S,8aR,8bR)-7-ethoxy-2,2-dimethyl-4-oxo-3a,5,5a,6,7,8a-hexahydro-[1,3]dioxolo[4,5-g][1]benzofuran-8b-carboxylate
CID 139188788
(1R,3R,7R,9R)-7-(fluoromethyl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 10683707
(3aR,5R,5aS,8aS,8bS)-5-(methoxymethyl)-2,2,3a-trimethyl-5,5a,8a,8b-tetrahydro-4H-[1,3]dioxolo[4,5-g][1]benzofuran-6-one
CID 11108410
(3'aR,4S,7'R,7'aR)-7'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
CID 10615310
methyl (1R,3R,7R,9R)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-1-carboxylate
CID 10709325
2-Hydroxymethyl-3,4-(dimethylmethylenedioxy)-5-(methoxymethoxy)cyclohexanone
CID 19011000

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7R,7aR)-6-methoxy-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one?
The IUPAC name of (3aR,5R,6R,7R,7aR)-6-methoxy-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one (CID 11218437) is (3aR,5R,6R,7R,7aR)-6-methoxy-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aR,5R,6R,7R,7aR)-6-methoxy-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one?
The canonical SMILES for (3aR,5R,6R,7R,7aR)-6-methoxy-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one is CO[C@@H]1[C@@H](C)[C@H]2OC(C)(C)O[C@H]2C(=O)[C@@H]1C.
What is the InChIKey of (3aR,5R,6R,7R,7aR)-6-methoxy-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one?
The InChIKey is MGIQFQXTQLSXEY-WJOISOPKSA-N. The full InChI is InChI=1S/C12H20O4/c1-6-8(13)11-10(7(2)9(6)14-5)15-12(3,4)16-11/h6-7,9-11H,1-5H3/t6-,7+,9-,10+,11-/m0/s1.
What are the key properties of (3aR,5R,6R,7R,7aR)-6-methoxy-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one?
(3aR,5R,6R,7R,7aR)-6-methoxy-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one has a molecular weight of 228.29 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7R,7aR)-6-methoxy-2,2,5,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one is sourced from PubChem (CID 11218437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).