[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate

C31H44O6Si — CID 59169504

IUPAC[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate
SMILESC[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@]1(COC(=O)C(C)(C)C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H44O6Si/c1-22-25-26(36-30(8,9)35-25)37-31(22,20-33-27(32)28(2,3)4)21-34-38(29(5,6)7,23-16-12-10-13-17-23)24-18-14-11-15-19-24/h10-19,22,25-26H,20-21H2,1-9H3/t22-,25+,26-,31+/m0/s1
InChIKeyHKAMPYOPDXDKCJ-ZFXCNGLTSA-N
MW540.77 g/mol
LogP5.03
Rot. Bonds7

About [(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate

[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate (PubChem CID 59169504) has the molecular formula C31H44O6Si and a molecular weight of 540.77 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate
PubChem CID59169504
Molecular FormulaC31H44O6Si
Molecular Weight540.77 g/mol
Exact Mass540.29
IUPAC Name[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate
SMILESC[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@]1(COC(=O)C(C)(C)C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H44O6Si/c1-22-25-26(36-30(8,9)35-25)37-31(22,20-33-27(32)28(2,3)4)21-34-38(29(5,6)7,23-16-12-10-13-17-23)24-18-14-11-15-19-24/h10-19,22,25-26H,20-21H2,1-9H3/t22-,25+,26-,31+/m0/s1
InChIKeyHKAMPYOPDXDKCJ-ZFXCNGLTSA-N
XLogP5.03
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.77
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate (CID 59169504) is [(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate is C[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@]1(COC(=O)C(C)(C)C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is HKAMPYOPDXDKCJ-ZFXCNGLTSA-N. The full InChI is InChI=1S/C31H44O6Si/c1-22-25-26(36-30(8,9)35-25)37-31(22,20-33-27(32)28(2,3)4)21-34-38(29(5,6)7,23-16-12-10-13-17-23)24-18-14-11-15-19-24/h10-19,22,25-26H,20-21H2,1-9H3/t22-,25+,26-,31+/m0/s1.
What are the key properties of [(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate?
[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 540.77 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 59169504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).