methyl (2S,3S,4aR,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate

C20H36O7Si — CID 11047996

IUPACmethyl (2S,3S,4aR,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate
SMILESCOC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C=C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2C1
InChIInChI=1S/C20H36O7Si/c1-17(2,3)28(9,10)27-20(16(21)22-6)12-11-14-15(13-20)26-19(5,24-8)18(4,23-7)25-14/h11-12,14-15H,13H2,1-10H3/t14-,15-,18+,19+,20+/m1/s1
InChIKeyLRXRVDLRDBZFCJ-XEGUMIITSA-N
MW416.59 g/mol
LogP3.39
Rot. Bonds5

About methyl (2S,3S,4aR,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate

methyl (2S,3S,4aR,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate (PubChem CID 11047996) has the molecular formula C20H36O7Si and a molecular weight of 416.59 g/mol. Its IUPAC name is methyl (2S,3S,4aR,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4aR,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate
PubChem CID11047996
Molecular FormulaC20H36O7Si
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Namemethyl (2S,3S,4aR,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate
SMILESCOC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C=C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2C1
InChIInChI=1S/C20H36O7Si/c1-17(2,3)28(9,10)27-20(16(21)22-6)12-11-14-15(13-20)26-19(5,24-8)18(4,23-7)25-14/h11-12,14-15H,13H2,1-10H3/t14-,15-,18+,19+,20+/m1/s1
InChIKeyLRXRVDLRDBZFCJ-XEGUMIITSA-N
XLogP3.39
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4aR,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4aR,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate?
The IUPAC name of methyl (2S,3S,4aR,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate (CID 11047996) is methyl (2S,3S,4aR,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for methyl (2S,3S,4aR,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for methyl (2S,3S,4aR,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate is COC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C=C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2C1.
What is the InChIKey of methyl (2S,3S,4aR,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate?
The InChIKey is LRXRVDLRDBZFCJ-XEGUMIITSA-N. The full InChI is InChI=1S/C20H36O7Si/c1-17(2,3)28(9,10)27-20(16(21)22-6)12-11-14-15(13-20)26-19(5,24-8)18(4,23-7)25-14/h11-12,14-15H,13H2,1-10H3/t14-,15-,18+,19+,20+/m1/s1.
What are the key properties of methyl (2S,3S,4aR,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate?
methyl (2S,3S,4aR,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate has a molecular weight of 416.59 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4aR,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 11047996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).