[(3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-(methylperoxymethyl)-6-propan-2-yloxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate

C19H34O8 — CID 54006328

IUPAC[(3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-(methylperoxymethyl)-6-propan-2-yloxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate
SMILESCOOC[C@H]1O[C@@](C)(OC(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C19H34O8/c1-11(2)24-19(8)15(23-16(20)17(3,4)5)14-13(26-18(6,7)27-14)12(25-19)10-22-21-9/h11-15H,10H2,1-9H3/t12-,13+,14+,15-,19-/m1/s1
InChIKeyKPDDJILUFDDOSR-QHGRHRLRSA-N
MW390.47 g/mol
LogP2.58
Rot. Bonds6

About [(3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-(methylperoxymethyl)-6-propan-2-yloxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate

[(3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-(methylperoxymethyl)-6-propan-2-yloxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate (PubChem CID 54006328) has the molecular formula C19H34O8 and a molecular weight of 390.47 g/mol. Its IUPAC name is [(3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-(methylperoxymethyl)-6-propan-2-yloxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-(methylperoxymethyl)-6-propan-2-yloxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate
PubChem CID54006328
Molecular FormulaC19H34O8
Molecular Weight390.47 g/mol
Exact Mass390.23
IUPAC Name[(3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-(methylperoxymethyl)-6-propan-2-yloxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate
SMILESCOOC[C@H]1O[C@@](C)(OC(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C19H34O8/c1-11(2)24-19(8)15(23-16(20)17(3,4)5)14-13(26-18(6,7)27-14)12(25-19)10-22-21-9/h11-15H,10H2,1-9H3/t12-,13+,14+,15-,19-/m1/s1
InChIKeyKPDDJILUFDDOSR-QHGRHRLRSA-N
XLogP2.58
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-(methylperoxymethyl)-6-propan-2-yloxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 14238831
[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2,2-dimethylpropanoate
CID 10499596
methyl 2-[(3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 56648197
[(3aR,5R,6aS)-2',2'-dichloro-2,2-dimethyl-3'-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,1'-cyclobutane]-6-yl] 2,2-dimethylpropanoate
CID 167678405
propan-2-yl (2R)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxypropanoate
CID 101172438
CID 139093434
CID 139093434
methyl 2-[(3aR,4R,6R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 10868575
propan-2-yl (2R)-2-hydroxy-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate
CID 11291362
[(3aS,4R,6R,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2-methylpropanoate
CID 54372816
2-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
CID 59466597
[(3aS,4R,6R,7R,7aS)-6-(8-azidooctoxy)-7-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate
CID 44606259
propan-2-yl 3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate
CID 101115463

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-(methylperoxymethyl)-6-propan-2-yloxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-(methylperoxymethyl)-6-propan-2-yloxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate (CID 54006328) is [(3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-(methylperoxymethyl)-6-propan-2-yloxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-(methylperoxymethyl)-6-propan-2-yloxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-(methylperoxymethyl)-6-propan-2-yloxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate is COOC[C@H]1O[C@@](C)(OC(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-(methylperoxymethyl)-6-propan-2-yloxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate?
The InChIKey is KPDDJILUFDDOSR-QHGRHRLRSA-N. The full InChI is InChI=1S/C19H34O8/c1-11(2)24-19(8)15(23-16(20)17(3,4)5)14-13(26-18(6,7)27-14)12(25-19)10-22-21-9/h11-15H,10H2,1-9H3/t12-,13+,14+,15-,19-/m1/s1.
What are the key properties of [(3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-(methylperoxymethyl)-6-propan-2-yloxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate?
[(3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-(methylperoxymethyl)-6-propan-2-yloxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate has a molecular weight of 390.47 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-(methylperoxymethyl)-6-propan-2-yloxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 54006328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).