[6-amino-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]-3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]oxan-2-yl]methyl tert-butyl carbonate

C26H47NO13 — CID 123638522

IUPAC[6-amino-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]-3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]oxan-2-yl]methyl tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OCC1OC(N)C(OC(=O)OC(C)(C)C)C(OC(O)OC(C)(C)C)C1OC(=O)OC(C)(C)C
InChIInChI=1S/C26H47NO13/c1-23(2,3)37-19(28)32-13-14-15(34-20(29)38-24(4,5)6)16(35-21(30)39-25(7,8)9)17(18(27)33-14)36-22(31)40-26(10,11)12/h14-18,21,30H,13,27H2,1-12H3
InChIKeyMSZWHGHDVBCTHY-UHFFFAOYSA-N
MW581.66 g/mol
LogP3.74
Rot. Bonds7

About [6-amino-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]-3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]oxan-2-yl]methyl tert-butyl carbonate

[6-amino-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]-3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]oxan-2-yl]methyl tert-butyl carbonate (PubChem CID 123638522) has the molecular formula C26H47NO13 and a molecular weight of 581.66 g/mol. Its IUPAC name is [6-amino-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]-3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]oxan-2-yl]methyl tert-butyl carbonate.

Molecular Properties

Compound Name[6-amino-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]-3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]oxan-2-yl]methyl tert-butyl carbonate
PubChem CID123638522
Molecular FormulaC26H47NO13
Molecular Weight581.66 g/mol
Exact Mass581.30
IUPAC Name[6-amino-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]-3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]oxan-2-yl]methyl tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OCC1OC(N)C(OC(=O)OC(C)(C)C)C(OC(O)OC(C)(C)C)C1OC(=O)OC(C)(C)C
InChIInChI=1S/C26H47NO13/c1-23(2,3)37-19(28)32-13-14-15(34-20(29)38-24(4,5)6)16(35-21(30)39-25(7,8)9)17(18(27)33-14)36-22(31)40-26(10,11)12/h14-18,21,30H,13,27H2,1-12H3
InChIKeyMSZWHGHDVBCTHY-UHFFFAOYSA-N
XLogP3.74
TPSA180.53 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.66
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4R,5R,6S)-6-amino-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 124823713
[(3R,6R)-6-amino-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134974286
[(2R,3S,4R,5S)-3,5-diacetyloxy-4-(2-acetyloxypropan-2-yloxy)oxolan-2-yl]methyl acetate
CID 102295880
tert-butyl (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-aminobutanoate
CID 23241447
tert-butyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate
CID 24897131
[(2R,5R)-5-amino-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 135073207
tert-butyl [(2S,3S)-3-(4-hydroxy-6-trimethylsilylhex-5-ynyl)oxiran-2-yl]methyl carbonate
CID 11537459
[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methyl acetate
CID 129420630
[5-acetamido-3,4-diacetyloxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]oxan-2-yl]methyl acetate
CID 59018970
2-[3-[(2R,3S,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl 4-methylbenzenesulfonate
CID 87267482
[(3S,4S,6R)-6-amino-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 71164685
[(2R,3R,4R)-4-fluoro-2-(methoxycarbonyloxymethyl)-5-methyloxolan-3-yl] methyl carbonate
CID 146406641

Frequently Asked Questions

What is the IUPAC name of [6-amino-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]-3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]oxan-2-yl]methyl tert-butyl carbonate?
The IUPAC name of [6-amino-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]-3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]oxan-2-yl]methyl tert-butyl carbonate (CID 123638522) is [6-amino-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]-3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]oxan-2-yl]methyl tert-butyl carbonate.
What is the SMILES notation for [6-amino-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]-3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]oxan-2-yl]methyl tert-butyl carbonate?
The canonical SMILES for [6-amino-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]-3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]oxan-2-yl]methyl tert-butyl carbonate is CC(C)(C)OC(=O)OCC1OC(N)C(OC(=O)OC(C)(C)C)C(OC(O)OC(C)(C)C)C1OC(=O)OC(C)(C)C.
What is the InChIKey of [6-amino-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]-3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]oxan-2-yl]methyl tert-butyl carbonate?
The InChIKey is MSZWHGHDVBCTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO13/c1-23(2,3)37-19(28)32-13-14-15(34-20(29)38-24(4,5)6)16(35-21(30)39-25(7,8)9)17(18(27)33-14)36-22(31)40-26(10,11)12/h14-18,21,30H,13,27H2,1-12H3.
What are the key properties of [6-amino-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]-3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]oxan-2-yl]methyl tert-butyl carbonate?
[6-amino-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]-3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]oxan-2-yl]methyl tert-butyl carbonate has a molecular weight of 581.66 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]-3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]oxan-2-yl]methyl tert-butyl carbonate is sourced from PubChem (CID 123638522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).