(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

C16H26O5 — CID 134864306

IUPAC(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
SMILESCC1(C)OCC([C@@H]2CC(=O)[C@]3(C)OC(C)(C)O[C@@H]3C2)CO1
InChIInChI=1S/C16H26O5/c1-14(2)18-8-11(9-19-14)10-6-12(17)16(5)13(7-10)20-15(3,4)21-16/h10-11,13H,6-9H2,1-5H3/t10-,13-,16+/m1/s1
InChIKeyIKWUSTPFOGZDPK-ZXIHIIQKSA-N
MW298.38 g/mol
LogP2.27
Rot. Bonds1

About (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

(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 (PubChem CID 134864306) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134864306
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name(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
SMILESCC1(C)OCC([C@@H]2CC(=O)[C@]3(C)OC(C)(C)O[C@@H]3C2)CO1
InChIInChI=1S/C16H26O5/c1-14(2)18-8-11(9-19-14)10-6-12(17)16(5)13(7-10)20-15(3,4)21-16/h10-11,13H,6-9H2,1-5H3/t10-,13-,16+/m1/s1
InChIKeyIKWUSTPFOGZDPK-ZXIHIIQKSA-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 (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 with MolForge

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Related Compounds

(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
(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
Methyl 4'-(2-methoxyethoxymethoxy)-5'-methyl-3-oxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate
CID 21678561
1',3',3'-Trimethylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[2.2.2]octane]-5'-one
CID 102190049
CID 60067817
CID 60067817
(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
(1R,3R,7R,9R)-7-ethyl-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 60067829
(3'aR,4S,7'aR)-2,2,2',2',5,5-hexamethylspiro[1,3-dioxolane-4,6'-3a,5,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
CID 10708182
CID 10781252
CID 10781252
(3'aR,4S,7'aR)-2,2,2',2',5,5-hexamethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
CID 10826913
(1R,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 10852749
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)OCC([C@@H]2CC(=O)[C@]3(C)OC(C)(C)O[C@@H]3C2)CO1.
What is the InChIKey of (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?
The InChIKey is IKWUSTPFOGZDPK-ZXIHIIQKSA-N. The full InChI is InChI=1S/C16H26O5/c1-14(2)18-8-11(9-19-14)10-6-12(17)16(5)13(7-10)20-15(3,4)21-16/h10-11,13H,6-9H2,1-5H3/t10-,13-,16+/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 134864306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).