[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate

C28H37NO8Si — CID 50937055

IUPAC[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](N)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H37NO8Si/c1-18(30)33-17-23-25(34-19(2)31)26(35-20(3)32)24(29)27(36-23)37-38(28(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,23-27H,17,29H2,1-6H3/t23-,24-,25-,26-,27+/m1/s1
InChIKeyWHLHCDSLUAAPTJ-ACFIUOAZSA-N
MW543.69 g/mol
LogP2.04
Rot. Bonds8

About [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate (PubChem CID 50937055) has the molecular formula C28H37NO8Si and a molecular weight of 543.69 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate
PubChem CID50937055
Molecular FormulaC28H37NO8Si
Molecular Weight543.69 g/mol
Exact Mass543.23
IUPAC Name[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](N)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H37NO8Si/c1-18(30)33-17-23-25(34-19(2)31)26(35-20(3)32)24(29)27(36-23)37-38(28(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,23-27H,17,29H2,1-6H3/t23-,24-,25-,26-,27+/m1/s1
InChIKeyWHLHCDSLUAAPTJ-ACFIUOAZSA-N
XLogP2.04
TPSA123.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,5R)-4-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 58592657
[(3S,4R,5R,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxyoxan-3-yl] acetate
CID 134931192
[(2R,3R,4S,5R)-4-acetyloxy-5-acetylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 91077201
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 101068299
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 101206595
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate
CID 44607200
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(3aS,4R,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 12000417
[(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxyoxolan-2-yl]methyl acetate
CID 101063849
[(3R,4R,5S)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate
CID 140772716
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-3,5-bis(phenylmethoxy)oxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 57386748

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate (CID 50937055) is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](N)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate?
The InChIKey is WHLHCDSLUAAPTJ-ACFIUOAZSA-N. The full InChI is InChI=1S/C28H37NO8Si/c1-18(30)33-17-23-25(34-19(2)31)26(35-20(3)32)24(29)27(36-23)37-38(28(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,23-27H,17,29H2,1-6H3/t23-,24-,25-,26-,27+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate has a molecular weight of 543.69 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 50937055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).