(3aS,6R,7aR)-6-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-1,3-benzodioxol-5-one

C16H26O5 — CID 134864307

IUPAC(3aS,6R,7aR)-6-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-1,3-benzodioxol-5-one
SMILESCC1(C)OCC([C@H]2C[C@H]3OC(C)(C)O[C@@]3(C)CC2=O)CO1
InChIInChI=1S/C16H26O5/c1-14(2)18-8-10(9-19-14)11-6-13-16(5,7-12(11)17)21-15(3,4)20-13/h10-11,13H,6-9H2,1-5H3/t11-,13-,16+/m1/s1
InChIKeyFFFFZEOOAUCODL-KFNAQCHYSA-N
MW298.38 g/mol
LogP2.27
Rot. Bonds1

About (3aS,6R,7aR)-6-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-1,3-benzodioxol-5-one

(3aS,6R,7aR)-6-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-1,3-benzodioxol-5-one (PubChem CID 134864307) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is (3aS,6R,7aR)-6-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(3aS,6R,7aR)-6-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-1,3-benzodioxol-5-one
PubChem CID134864307
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name(3aS,6R,7aR)-6-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-1,3-benzodioxol-5-one
SMILESCC1(C)OCC([C@H]2C[C@H]3OC(C)(C)O[C@@]3(C)CC2=O)CO1
InChIInChI=1S/C16H26O5/c1-14(2)18-8-10(9-19-14)11-6-13-16(5,7-12(11)17)21-15(3,4)20-13/h10-11,13H,6-9H2,1-5H3/t11-,13-,16+/m1/s1
InChIKeyFFFFZEOOAUCODL-KFNAQCHYSA-N
XLogP2.27
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6R,7aR)-6-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-1,3-benzodioxol-5-one with MolForge

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Related Compounds

(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
methyl (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4-carboxylate
CID 139265273
(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,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
(3R,7R,9R)-7-(2-methoxypropan-2-yl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 60067820
(3aR,4S,6S,7R,7aR)-4-((R)-1,2-diacetoxyethyl)tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6,7-diyldiacetate
CID 131749848
4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
CID 139633703
(4R,6R,8R,11R)-4,11-dimethyl-4-[(2R)-oxolan-2-yl]-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-2-one
CID 10495177
(2S,6S,8R,11R)-11-methyl-2-[(2R)-oxolan-2-yl]-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one
CID 10709064
(4R,6R,8R,11R)-4,11-dimethyl-4-[(2S)-oxolan-2-yl]-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-2-one
CID 10733761
(2R,6R,8R,11R)-11-methyl-2-[(2S)-oxolan-2-yl]-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one
CID 10780280
(2R,6R,8R,11R)-11-methyl-2-[(2R)-oxolan-2-yl]-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one
CID 10780281

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,7aR)-6-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-1,3-benzodioxol-5-one?
The IUPAC name of (3aS,6R,7aR)-6-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-1,3-benzodioxol-5-one (CID 134864307) is (3aS,6R,7aR)-6-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-1,3-benzodioxol-5-one.
What is the SMILES notation for (3aS,6R,7aR)-6-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-1,3-benzodioxol-5-one?
The canonical SMILES for (3aS,6R,7aR)-6-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-1,3-benzodioxol-5-one is CC1(C)OCC([C@H]2C[C@H]3OC(C)(C)O[C@@]3(C)CC2=O)CO1.
What is the InChIKey of (3aS,6R,7aR)-6-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-1,3-benzodioxol-5-one?
The InChIKey is FFFFZEOOAUCODL-KFNAQCHYSA-N. The full InChI is InChI=1S/C16H26O5/c1-14(2)18-8-10(9-19-14)11-6-13-16(5,7-12(11)17)21-15(3,4)20-13/h10-11,13H,6-9H2,1-5H3/t11-,13-,16+/m1/s1.
What are the key properties of (3aS,6R,7aR)-6-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-1,3-benzodioxol-5-one?
(3aS,6R,7aR)-6-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-1,3-benzodioxol-5-one has a molecular weight of 298.38 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,7aR)-6-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 134864307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).