[(2R,3S,4R,5S,6S)-5-acetamido-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate

C36H47NO11 — CID 101117592

IUPAC[(2R,3S,4R,5S,6S)-5-acetamido-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)N[C@@H]1[C@H](Oc2ccc(CCC(=O)OCc3ccccc3)cc2)O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(C)=O)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C36H47NO11/c1-22(38)37-29-31(48-34(42)36(6,7)8)30(45-23(2)39)27(21-44-33(41)35(3,4)5)47-32(29)46-26-17-14-24(15-18-26)16-19-28(40)43-20-25-12-10-9-11-13-25/h9-15,17-18,27,29-32H,16,19-21H2,1-8H3,(H,37,38)/t27-,29+,30-,31-,32-/m1/s1
InChIKeyDCBMVCXRJWTLBZ-AQTFCTACSA-N
MW669.77 g/mol
LogP4.45
Rot. Bonds12

About [(2R,3S,4R,5S,6S)-5-acetamido-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4R,5S,6S)-5-acetamido-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 101117592) has the molecular formula C36H47NO11 and a molecular weight of 669.77 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-5-acetamido-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6S)-5-acetamido-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID101117592
Molecular FormulaC36H47NO11
Molecular Weight669.77 g/mol
Exact Mass669.31
IUPAC Name[(2R,3S,4R,5S,6S)-5-acetamido-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)N[C@@H]1[C@H](Oc2ccc(CCC(=O)OCc3ccccc3)cc2)O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(C)=O)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C36H47NO11/c1-22(38)37-29-31(48-34(42)36(6,7)8)30(45-23(2)39)27(21-44-33(41)35(3,4)5)47-32(29)46-26-17-14-24(15-18-26)16-19-28(40)43-20-25-12-10-9-11-13-25/h9-15,17-18,27,29-32H,16,19-21H2,1-8H3,(H,37,38)/t27-,29+,30-,31-,32-/m1/s1
InChIKeyDCBMVCXRJWTLBZ-AQTFCTACSA-N
XLogP4.45
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.77
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5S,6S)-3-acetyloxy-5-azido-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101117591
benzyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetate
CID 70377649
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 41094363
[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 102536817
[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 124893022
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-bromophenoxy)oxan-2-yl]methyl acetate
CID 41302881
benzyl (Z)-6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hex-4-enoate
CID 166015472
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609
[(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 11917921
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 10367344
tert-butyl (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]propanoate
CID 10930701
benzyl 2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetate;methane
CID 157364947

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-5-acetamido-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,4R,5S,6S)-5-acetamido-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 101117592) is [(2R,3S,4R,5S,6S)-5-acetamido-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,4R,5S,6S)-5-acetamido-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,4R,5S,6S)-5-acetamido-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(=O)N[C@@H]1[C@H](Oc2ccc(CCC(=O)OCc3ccccc3)cc2)O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(C)=O)[C@@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3S,4R,5S,6S)-5-acetamido-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is DCBMVCXRJWTLBZ-AQTFCTACSA-N. The full InChI is InChI=1S/C36H47NO11/c1-22(38)37-29-31(48-34(42)36(6,7)8)30(45-23(2)39)27(21-44-33(41)35(3,4)5)47-32(29)46-26-17-14-24(15-18-26)16-19-28(40)43-20-25-12-10-9-11-13-25/h9-15,17-18,27,29-32H,16,19-21H2,1-8H3,(H,37,38)/t27-,29+,30-,31-,32-/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6S)-5-acetamido-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3S,4R,5S,6S)-5-acetamido-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 669.77 g/mol, XLogP of 4.45, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6S)-5-acetamido-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101117592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).