[(2R,3S,4S,5R)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl] acetate

C27H53NO9Si2 — CID 52920984

IUPAC[(2R,3S,4S,5R)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl] acetate
SMILESCC(=O)O[C@@H]([C@H](NC(=O)OC(C)(C)C)[C@H](C=O)OC(C)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H53NO9Si2/c1-18(30)34-20(16-29)22(28-24(32)36-25(3,4)5)23(35-19(2)31)21(37-39(14,15)27(9,10)11)17-33-38(12,13)26(6,7)8/h16,20-23H,17H2,1-15H3,(H,28,32)/t20-,21+,22+,23+/m0/s1
InChIKeyCGHXQNUHPSDVIO-WBADGQHESA-N
MW591.89 g/mol
LogP5.35
Rot. Bonds12

About [(2R,3S,4S,5R)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl] acetate

[(2R,3S,4S,5R)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl] acetate (PubChem CID 52920984) has the molecular formula C27H53NO9Si2 and a molecular weight of 591.89 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl] acetate
PubChem CID52920984
Molecular FormulaC27H53NO9Si2
Molecular Weight591.89 g/mol
Exact Mass591.33
IUPAC Name[(2R,3S,4S,5R)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl] acetate
SMILESCC(=O)O[C@@H]([C@H](NC(=O)OC(C)(C)C)[C@H](C=O)OC(C)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H53NO9Si2/c1-18(30)34-20(16-29)22(28-24(32)36-25(3,4)5)23(35-19(2)31)21(37-39(14,15)27(9,10)11)17-33-38(12,13)26(6,7)8/h16,20-23H,17H2,1-15H3,(H,28,32)/t20-,21+,22+,23+/m0/s1
InChIKeyCGHXQNUHPSDVIO-WBADGQHESA-N
XLogP5.35
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.89
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl] acetate with MolForge

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Related Compounds

tert-butyl N-[(2S,3S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-dihydroxypentan-3-yl]carbamate
CID 91455667
[(2R,3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-oxobutan-2-yl]carbamic acid
CID 87421528
(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87219695
tert-butyl N-[(2S,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxooctadecan-2-yl]carbamate
CID 101386007
tert-butyl N-[(2S,3R)-3-amino-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]carbamate
CID 58901310
tert-butyl N-[(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methylpent-4-en-2-yl]carbamate
CID 10958910
tert-butyl N-[(Z)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxypent-3-en-2-yl]carbamate
CID 23239903
(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(3-methylbut-2-enyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 11662531
tert-butyl N-[(3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methyloct-7-en-4-yl]carbamate
CID 89080770
[(2R,3S)-3-bromo-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] acetate
CID 23254785
[(3S,4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pent-1-en-3-yl]carbamic acid
CID 87421525
tert-butyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxononan-2-yl]carbamate
CID 11523916

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl] acetate (CID 52920984) is [(2R,3S,4S,5R)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl] acetate is CC(=O)O[C@@H]([C@H](NC(=O)OC(C)(C)C)[C@H](C=O)OC(C)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,3S,4S,5R)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl] acetate?
The InChIKey is CGHXQNUHPSDVIO-WBADGQHESA-N. The full InChI is InChI=1S/C27H53NO9Si2/c1-18(30)34-20(16-29)22(28-24(32)36-25(3,4)5)23(35-19(2)31)21(37-39(14,15)27(9,10)11)17-33-38(12,13)26(6,7)8/h16,20-23H,17H2,1-15H3,(H,28,32)/t20-,21+,22+,23+/m0/s1.
What are the key properties of [(2R,3S,4S,5R)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl] acetate?
[(2R,3S,4S,5R)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl] acetate has a molecular weight of 591.89 g/mol, XLogP of 5.35, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl] acetate is sourced from PubChem (CID 52920984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).