tert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-yl]carbamate

C33H49NO6Si — CID 69186485

IUPACtert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](CC2COC(C)(C)O2)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H49NO6Si/c1-31(2,3)40-30(35)34-28-20-19-24(21-25-22-36-33(7,8)39-25)38-29(28)23-37-41(32(4,5)6,26-15-11-9-12-16-26)27-17-13-10-14-18-27/h9-18,24-25,28-29H,19-23H2,1-8H3,(H,34,35)/t24-,25?,28+,29+/m0/s1
InChIKeyHPKLAGQUQWBQRM-GJFWOIDRSA-N
MW583.84 g/mol
LogP5.55
Rot. Bonds8

About tert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-yl]carbamate

tert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-yl]carbamate (PubChem CID 69186485) has the molecular formula C33H49NO6Si and a molecular weight of 583.84 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-yl]carbamate
PubChem CID69186485
Molecular FormulaC33H49NO6Si
Molecular Weight583.84 g/mol
Exact Mass583.33
IUPAC Nametert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](CC2COC(C)(C)O2)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H49NO6Si/c1-31(2,3)40-30(35)34-28-20-19-24(21-25-22-36-33(7,8)39-25)38-29(28)23-37-41(32(4,5)6,26-15-11-9-12-16-26)27-17-13-10-14-18-27/h9-18,24-25,28-29H,19-23H2,1-8H3,(H,34,35)/t24-,25?,28+,29+/m0/s1
InChIKeyHPKLAGQUQWBQRM-GJFWOIDRSA-N
XLogP5.55
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.84
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-yl]carbamate (CID 69186485) is tert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](CC2COC(C)(C)O2)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-yl]carbamate?
The InChIKey is HPKLAGQUQWBQRM-GJFWOIDRSA-N. The full InChI is InChI=1S/C33H49NO6Si/c1-31(2,3)40-30(35)34-28-20-19-24(21-25-22-36-33(7,8)39-25)38-29(28)23-37-41(32(4,5)6,26-15-11-9-12-16-26)27-17-13-10-14-18-27/h9-18,24-25,28-29H,19-23H2,1-8H3,(H,34,35)/t24-,25?,28+,29+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-yl]carbamate?
tert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-yl]carbamate has a molecular weight of 583.84 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-yl]carbamate is sourced from PubChem (CID 69186485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).