[(3aR,4aR,7R,8R,8aR,8bR)-8-acetyl-2,2-dimethyl-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl] acetate

C15H22O6 — CID 10357316

IUPAC[(3aR,4aR,7R,8R,8aR,8bR)-8-acetyl-2,2-dimethyl-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2[C@H]1C(C)=O
InChIInChI=1S/C15H22O6/c1-7(16)11-9(18-8(2)17)5-6-10-12(11)13-14(19-10)21-15(3,4)20-13/h9-14H,5-6H2,1-4H3/t9-,10-,11+,12+,13-,14-/m1/s1
InChIKeyGDDGRFDWBUVDJP-UYYXNEDZSA-N
MW298.34 g/mol
LogP1.41
Rot. Bonds2

About [(3aR,4aR,7R,8R,8aR,8bR)-8-acetyl-2,2-dimethyl-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl] acetate

[(3aR,4aR,7R,8R,8aR,8bR)-8-acetyl-2,2-dimethyl-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl] acetate (PubChem CID 10357316) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is [(3aR,4aR,7R,8R,8aR,8bR)-8-acetyl-2,2-dimethyl-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl] acetate.

Molecular Properties

Compound Name[(3aR,4aR,7R,8R,8aR,8bR)-8-acetyl-2,2-dimethyl-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl] acetate
PubChem CID10357316
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name[(3aR,4aR,7R,8R,8aR,8bR)-8-acetyl-2,2-dimethyl-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2[C@H]1C(C)=O
InChIInChI=1S/C15H22O6/c1-7(16)11-9(18-8(2)17)5-6-10-12(11)13-14(19-10)21-15(3,4)20-13/h9-14H,5-6H2,1-4H3/t9-,10-,11+,12+,13-,14-/m1/s1
InChIKeyGDDGRFDWBUVDJP-UYYXNEDZSA-N
XLogP1.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,4aR,7R,8R,8aR,8bR)-8-acetyl-2,2-dimethyl-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl] acetate with MolForge

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Related Compounds

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CID 10422539
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
[(1R,2S,5R)-6-oxabicyclo[3.1.0]hexan-2-yl] acetate
CID 100941844
[(1S,2R,6R,9S,10S)-4,4,12,12-tetramethyl-3,5,7,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-9-yl] acetate
CID 101127716
[(3aR,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
CID 58076536
[(3aR,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 27059385
[(3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 102508097
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 51403893
(1R,2S,7S,10R,12R,16R)-14,14-dimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadecan-3-one
CID 10468126
(1R,2S,7R,10R,12R,16R)-3-hydroxy-14,14-dimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-3-en-5-one
CID 10378912
[(1R,2S,6S,7S,8R,9R)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] acetate
CID 44573194
[(2R,3R,4S,5R,6R)-2-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydroxy-6-methoxyoxan-3-yl] acetate
CID 102096226

Frequently Asked Questions

What is the IUPAC name of [(3aR,4aR,7R,8R,8aR,8bR)-8-acetyl-2,2-dimethyl-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl] acetate?
The IUPAC name of [(3aR,4aR,7R,8R,8aR,8bR)-8-acetyl-2,2-dimethyl-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl] acetate (CID 10357316) is [(3aR,4aR,7R,8R,8aR,8bR)-8-acetyl-2,2-dimethyl-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl] acetate.
What is the SMILES notation for [(3aR,4aR,7R,8R,8aR,8bR)-8-acetyl-2,2-dimethyl-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl] acetate?
The canonical SMILES for [(3aR,4aR,7R,8R,8aR,8bR)-8-acetyl-2,2-dimethyl-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl] acetate is CC(=O)O[C@@H]1CC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2[C@H]1C(C)=O.
What is the InChIKey of [(3aR,4aR,7R,8R,8aR,8bR)-8-acetyl-2,2-dimethyl-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl] acetate?
The InChIKey is GDDGRFDWBUVDJP-UYYXNEDZSA-N. The full InChI is InChI=1S/C15H22O6/c1-7(16)11-9(18-8(2)17)5-6-10-12(11)13-14(19-10)21-15(3,4)20-13/h9-14H,5-6H2,1-4H3/t9-,10-,11+,12+,13-,14-/m1/s1.
What are the key properties of [(3aR,4aR,7R,8R,8aR,8bR)-8-acetyl-2,2-dimethyl-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl] acetate?
[(3aR,4aR,7R,8R,8aR,8bR)-8-acetyl-2,2-dimethyl-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl] acetate has a molecular weight of 298.34 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4aR,7R,8R,8aR,8bR)-8-acetyl-2,2-dimethyl-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl] acetate is sourced from PubChem (CID 10357316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).