methyl (3aR,4S,5R,7R,7aR)-5-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate

C19H34O8Si — CID 10960741

IUPACmethyl (3aR,4S,5R,7R,7aR)-5-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)[C@@]1(OC(C)=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C19H34O8Si/c1-11(20)24-19(16(22)23-7)10-12(27-28(8,9)17(2,3)4)13-14(15(19)21)26-18(5,6)25-13/h12-15,21H,10H2,1-9H3/t12-,13+,14+,15+,19-/m1/s1
InChIKeyXFXKDBNDFDJMLW-QWHKOUAISA-N
MW418.56 g/mol
LogP2.14
Rot. Bonds4

About methyl (3aR,4S,5R,7R,7aR)-5-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate

methyl (3aR,4S,5R,7R,7aR)-5-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate (PubChem CID 10960741) has the molecular formula C19H34O8Si and a molecular weight of 418.56 g/mol. Its IUPAC name is methyl (3aR,4S,5R,7R,7aR)-5-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,5R,7R,7aR)-5-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
PubChem CID10960741
Molecular FormulaC19H34O8Si
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Namemethyl (3aR,4S,5R,7R,7aR)-5-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)[C@@]1(OC(C)=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C19H34O8Si/c1-11(20)24-19(16(22)23-7)10-12(27-28(8,9)17(2,3)4)13-14(15(19)21)26-18(5,6)25-13/h12-15,21H,10H2,1-9H3/t12-,13+,14+,15+,19-/m1/s1
InChIKeyXFXKDBNDFDJMLW-QWHKOUAISA-N
XLogP2.14
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3aR,4S,5R,7R,7aR)-5-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,5R,7R,7aR)-5-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl (3aR,4S,5R,7R,7aR)-5-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate (CID 10960741) is methyl (3aR,4S,5R,7R,7aR)-5-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (3aR,4S,5R,7R,7aR)-5-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl (3aR,4S,5R,7R,7aR)-5-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate is COC(=O)[C@@]1(OC(C)=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O.
What is the InChIKey of methyl (3aR,4S,5R,7R,7aR)-5-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
The InChIKey is XFXKDBNDFDJMLW-QWHKOUAISA-N. The full InChI is InChI=1S/C19H34O8Si/c1-11(20)24-19(16(22)23-7)10-12(27-28(8,9)17(2,3)4)13-14(15(19)21)26-18(5,6)25-13/h12-15,21H,10H2,1-9H3/t12-,13+,14+,15+,19-/m1/s1.
What are the key properties of methyl (3aR,4S,5R,7R,7aR)-5-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
methyl (3aR,4S,5R,7R,7aR)-5-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate has a molecular weight of 418.56 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,5R,7R,7aR)-5-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 10960741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).