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

C17H30O6Si — CID 12964935

IUPACmethyl (3aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O
InChIInChI=1S/C17H30O6Si/c1-16(2,3)24(7,8)23-14-12(18)10(15(19)20-6)9-11-13(14)22-17(4,5)21-11/h9,11-14,18H,1-8H3/t11-,12-,13-,14-/m1/s1
InChIKeyCPTLKMOOZOXICN-AAVRWANBSA-N
MW358.51 g/mol
LogP2.37
Rot. Bonds3

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

methyl (3aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (PubChem CID 12964935) has the molecular formula C17H30O6Si and a molecular weight of 358.51 g/mol. Its IUPAC name is methyl (3aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
PubChem CID12964935
Molecular FormulaC17H30O6Si
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Namemethyl (3aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O
InChIInChI=1S/C17H30O6Si/c1-16(2,3)24(7,8)23-14-12(18)10(15(19)20-6)9-11-13(14)22-17(4,5)21-11/h9,11-14,18H,1-8H3/t11-,12-,13-,14-/m1/s1
InChIKeyCPTLKMOOZOXICN-AAVRWANBSA-N
XLogP2.37
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl (3aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (CID 12964935) is methyl (3aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (3aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl (3aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is COC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O.
What is the InChIKey of methyl (3aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is CPTLKMOOZOXICN-AAVRWANBSA-N. The full InChI is InChI=1S/C17H30O6Si/c1-16(2,3)24(7,8)23-14-12(18)10(15(19)20-6)9-11-13(14)22-17(4,5)21-11/h9,11-14,18H,1-8H3/t11-,12-,13-,14-/m1/s1.
What are the key properties of methyl (3aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
methyl (3aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 358.51 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 12964935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).