[(3aR,4R,5S,7aR)-4-acetyloxy-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate

C15H20O7 — CID 23655640

IUPAC[(3aR,4R,5S,7aR)-4-acetyloxy-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C(C=O)=C[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C15H20O7/c1-8(17)19-7-11-10(6-16)5-12-14(13(11)20-9(2)18)22-15(3,4)21-12/h5-6,11-14H,7H2,1-4H3/t11-,12-,13-,14-/m1/s1
InChIKeyRWJASOILVSBWKR-AAVRWANBSA-N
MW312.32 g/mol
LogP0.76
Rot. Bonds4

About [(3aR,4R,5S,7aR)-4-acetyloxy-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate

[(3aR,4R,5S,7aR)-4-acetyloxy-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate (PubChem CID 23655640) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is [(3aR,4R,5S,7aR)-4-acetyloxy-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,4R,5S,7aR)-4-acetyloxy-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate
PubChem CID23655640
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Name[(3aR,4R,5S,7aR)-4-acetyloxy-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C(C=O)=C[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C15H20O7/c1-8(17)19-7-11-10(6-16)5-12-14(13(11)20-9(2)18)22-15(3,4)21-12/h5-6,11-14H,7H2,1-4H3/t11-,12-,13-,14-/m1/s1
InChIKeyRWJASOILVSBWKR-AAVRWANBSA-N
XLogP0.76
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(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
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
[(3aS,4R,7R,7aS)-7-acetyloxy-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 101138668
[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 131705481
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]oxan-2-yl]methyl acetate
CID 23246868
[(3aS,4R,6S,7R,7aS)-7-acetyloxy-6-(4-methoxyphenoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 163339385
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4S,5R)-5-[(4S,5R)-2,2-dimethyl-5-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]oxan-2-yl]methyl acetate
CID 59022340
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(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
[(1R,2S,6S,7S,8R,9R)-8-hydroxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] acetate
CID 101244227
[(2R,3S,4S)-4-acetyloxy-3-hydroxy-3-methyl-5-oxooxolan-2-yl]methyl acetate
CID 139069127
[(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-methyl-2-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 102031520

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5S,7aR)-4-acetyloxy-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate?
The IUPAC name of [(3aR,4R,5S,7aR)-4-acetyloxy-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate (CID 23655640) is [(3aR,4R,5S,7aR)-4-acetyloxy-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate.
What is the SMILES notation for [(3aR,4R,5S,7aR)-4-acetyloxy-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate?
The canonical SMILES for [(3aR,4R,5S,7aR)-4-acetyloxy-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate is CC(=O)OC[C@@H]1C(C=O)=C[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC(C)=O.
What is the InChIKey of [(3aR,4R,5S,7aR)-4-acetyloxy-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate?
The InChIKey is RWJASOILVSBWKR-AAVRWANBSA-N. The full InChI is InChI=1S/C15H20O7/c1-8(17)19-7-11-10(6-16)5-12-14(13(11)20-9(2)18)22-15(3,4)21-12/h5-6,11-14H,7H2,1-4H3/t11-,12-,13-,14-/m1/s1.
What are the key properties of [(3aR,4R,5S,7aR)-4-acetyloxy-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate?
[(3aR,4R,5S,7aR)-4-acetyloxy-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate has a molecular weight of 312.32 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5S,7aR)-4-acetyloxy-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate is sourced from PubChem (CID 23655640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).