tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-acetylcarbamate

C32H45NO7Si — CID 170982754

IUPACtert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-acetylcarbamate
SMILESCC(=O)N(C(=O)OC(C)(C)C)[C@H]1CO[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C32H45NO7Si/c1-22(34)33(29(35)40-30(2,3)4)25-20-36-26(28-27(25)38-32(8,9)39-28)21-37-41(31(5,6)7,23-16-12-10-13-17-23)24-18-14-11-15-19-24/h10-19,25-28H,20-21H2,1-9H3/t25-,26+,27+,28-/m0/s1
InChIKeyAEWJSTIUYGXTII-HFLBTKGNSA-N
MW583.80 g/mol
LogP4.63
Rot. Bonds6

About tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-acetylcarbamate

tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-acetylcarbamate (PubChem CID 170982754) has the molecular formula C32H45NO7Si and a molecular weight of 583.80 g/mol. Its IUPAC name is tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-acetylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-acetylcarbamate
PubChem CID170982754
Molecular FormulaC32H45NO7Si
Molecular Weight583.80 g/mol
Exact Mass583.30
IUPAC Nametert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-acetylcarbamate
SMILESCC(=O)N(C(=O)OC(C)(C)C)[C@H]1CO[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C32H45NO7Si/c1-22(34)33(29(35)40-30(2,3)4)25-20-36-26(28-27(25)38-32(8,9)39-28)21-37-41(31(5,6)7,23-16-12-10-13-17-23)24-18-14-11-15-19-24/h10-19,25-28H,20-21H2,1-9H3/t25-,26+,27+,28-/m0/s1
InChIKeyAEWJSTIUYGXTII-HFLBTKGNSA-N
XLogP4.63
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.80
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-acetylcarbamate?
The IUPAC name of tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-acetylcarbamate (CID 170982754) is tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-acetylcarbamate.
What is the SMILES notation for tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-acetylcarbamate?
The canonical SMILES for tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-acetylcarbamate is CC(=O)N(C(=O)OC(C)(C)C)[C@H]1CO[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-acetylcarbamate?
The InChIKey is AEWJSTIUYGXTII-HFLBTKGNSA-N. The full InChI is InChI=1S/C32H45NO7Si/c1-22(34)33(29(35)40-30(2,3)4)25-20-36-26(28-27(25)38-32(8,9)39-28)21-37-41(31(5,6)7,23-16-12-10-13-17-23)24-18-14-11-15-19-24/h10-19,25-28H,20-21H2,1-9H3/t25-,26+,27+,28-/m0/s1.
What are the key properties of tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-acetylcarbamate?
tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-acetylcarbamate has a molecular weight of 583.80 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-acetylcarbamate is sourced from PubChem (CID 170982754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).