tert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,3-dihydroxypropyl)oxan-3-yl]carbamate

C30H45NO6Si — CID 69185650

IUPACtert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,3-dihydroxypropyl)oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](CC(O)CO)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H45NO6Si/c1-29(2,3)37-28(34)31-26-18-17-23(19-22(33)20-32)36-27(26)21-35-38(30(4,5)6,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-16,22-23,26-27,32-33H,17-21H2,1-6H3,(H,31,34)/t22?,23-,26+,27+/m0/s1
InChIKeyDHHUQCTVYKJKSX-MNPASWOKSA-N
MW543.78 g/mol
LogP3.75
Rot. Bonds9

About tert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,3-dihydroxypropyl)oxan-3-yl]carbamate

tert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,3-dihydroxypropyl)oxan-3-yl]carbamate (PubChem CID 69185650) has the molecular formula C30H45NO6Si and a molecular weight of 543.78 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,3-dihydroxypropyl)oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,3-dihydroxypropyl)oxan-3-yl]carbamate
PubChem CID69185650
Molecular FormulaC30H45NO6Si
Molecular Weight543.78 g/mol
Exact Mass543.30
IUPAC Nametert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,3-dihydroxypropyl)oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](CC(O)CO)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H45NO6Si/c1-29(2,3)37-28(34)31-26-18-17-23(19-22(33)20-32)36-27(26)21-35-38(30(4,5)6,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-16,22-23,26-27,32-33H,17-21H2,1-6H3,(H,31,34)/t22?,23-,26+,27+/m0/s1
InChIKeyDHHUQCTVYKJKSX-MNPASWOKSA-N
XLogP3.75
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.78
LogP ≤ 53.75
H-Bond Donors ≤ 53
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-(2,3-dihydroxypropyl)oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,3-dihydroxypropyl)oxan-3-yl]carbamate (CID 69185650) is tert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,3-dihydroxypropyl)oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,3-dihydroxypropyl)oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,3-dihydroxypropyl)oxan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](CC(O)CO)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-(2,3-dihydroxypropyl)oxan-3-yl]carbamate?
The InChIKey is DHHUQCTVYKJKSX-MNPASWOKSA-N. The full InChI is InChI=1S/C30H45NO6Si/c1-29(2,3)37-28(34)31-26-18-17-23(19-22(33)20-32)36-27(26)21-35-38(30(4,5)6,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-16,22-23,26-27,32-33H,17-21H2,1-6H3,(H,31,34)/t22?,23-,26+,27+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,3-dihydroxypropyl)oxan-3-yl]carbamate?
tert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,3-dihydroxypropyl)oxan-3-yl]carbamate has a molecular weight of 543.78 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 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-(2,3-dihydroxypropyl)oxan-3-yl]carbamate is sourced from PubChem (CID 69185650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).