tert-butyl N-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-formyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

C28H39NO6Si — CID 132570340

IUPACtert-butyl N-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-formyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)COC(C)(C)O[C@H]1C=O
InChIInChI=1S/C28H39NO6Si/c1-25(2,3)34-24(31)29-28(20-32-27(7,8)33-23(28)19-30)35-36(26(4,5)6,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-19,23H,20H2,1-8H3,(H,29,31)/t23-,28+/m0/s1
InChIKeyKMZASRSLIJVHTC-NEKDWFFYSA-N
MW513.71 g/mol
LogP4.13
Rot. Bonds6

About tert-butyl N-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-formyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

tert-butyl N-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-formyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (PubChem CID 132570340) has the molecular formula C28H39NO6Si and a molecular weight of 513.71 g/mol. Its IUPAC name is tert-butyl N-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-formyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-formyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
PubChem CID132570340
Molecular FormulaC28H39NO6Si
Molecular Weight513.71 g/mol
Exact Mass513.25
IUPAC Nametert-butyl N-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-formyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)COC(C)(C)O[C@H]1C=O
InChIInChI=1S/C28H39NO6Si/c1-25(2,3)34-24(31)29-28(20-32-27(7,8)33-23(28)19-30)35-36(26(4,5)6,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-19,23H,20H2,1-8H3,(H,29,31)/t23-,28+/m0/s1
InChIKeyKMZASRSLIJVHTC-NEKDWFFYSA-N
XLogP4.13
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.71
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R,3S,4R,5R,6S,9R)-5-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-(hydroxymethyl)-1,7-dioxaspiro[5.5]undec-10-en-9-yl]carbamate
CID 101112557
tert-butyl N-[(3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]carbamate
CID 142544419
tert-butyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-oxopropan-2-yl]carbamate
CID 23240415
2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxane-5-carboxylic acid
CID 58906675
tert-butyl N-[(1R,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-pent-4-enylcyclopentyl]carbamate
CID 11671194
tert-butyl N-[2-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentyl]propan-2-yl]carbamate
CID 161390684
tert-butyl N-[(1S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(1R,2R)-2-hydroxycyclopentyl]propyl]carbamate
CID 157218983
CID 140756800
CID 140756800
[(2R,3R,4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate
CID 11421579
tert-butyl N-[(R)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-phenylmethyl]carbamate
CID 102145426
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
tert-butyl 2-[(2S,4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-3,3-dimethyloxan-2-yl]acetate
CID 10918604

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-formyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-formyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (CID 132570340) is tert-butyl N-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-formyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-formyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-formyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is CC(C)(C)OC(=O)N[C@@]1(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)COC(C)(C)O[C@H]1C=O.
What is the InChIKey of tert-butyl N-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-formyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The InChIKey is KMZASRSLIJVHTC-NEKDWFFYSA-N. The full InChI is InChI=1S/C28H39NO6Si/c1-25(2,3)34-24(31)29-28(20-32-27(7,8)33-23(28)19-30)35-36(26(4,5)6,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-19,23H,20H2,1-8H3,(H,29,31)/t23-,28+/m0/s1.
What are the key properties of tert-butyl N-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-formyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
tert-butyl N-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-formyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate has a molecular weight of 513.71 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-formyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is sourced from PubChem (CID 132570340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).