[(3R,5R,6S)-3,4,5-triacetyloxy-6-[[5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]oxan-2-yl]methyl acetate

C28H28N2O10S — CID 118265059

IUPAC[(3R,5R,6S)-3,4,5-triacetyloxy-6-[[5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Nc2ncc(C(=O)c3ccc4ccccc4c3)s2)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H28N2O10S/c1-14(31)36-13-21-24(37-15(2)32)25(38-16(3)33)26(39-17(4)34)27(40-21)30-28-29-12-22(41-28)23(35)20-10-9-18-7-5-6-8-19(18)11-20/h5-12,21,24-27H,13H2,1-4H3,(H,29,30)/t21?,24-,25?,26-,27+/m1/s1
InChIKeyQUMDNUIRBHKIEI-OINHGORCSA-N
MW584.60 g/mol
LogP3.02
Rot. Bonds9

About [(3R,5R,6S)-3,4,5-triacetyloxy-6-[[5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]oxan-2-yl]methyl acetate

[(3R,5R,6S)-3,4,5-triacetyloxy-6-[[5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]oxan-2-yl]methyl acetate (PubChem CID 118265059) has the molecular formula C28H28N2O10S and a molecular weight of 584.60 g/mol. Its IUPAC name is [(3R,5R,6S)-3,4,5-triacetyloxy-6-[[5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,5R,6S)-3,4,5-triacetyloxy-6-[[5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]oxan-2-yl]methyl acetate
PubChem CID118265059
Molecular FormulaC28H28N2O10S
Molecular Weight584.60 g/mol
Exact Mass584.15
IUPAC Name[(3R,5R,6S)-3,4,5-triacetyloxy-6-[[5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Nc2ncc(C(=O)c3ccc4ccccc4c3)s2)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H28N2O10S/c1-14(31)36-13-21-24(37-15(2)32)25(38-16(3)33)26(39-17(4)34)27(40-21)30-28-29-12-22(41-28)23(35)20-10-9-18-7-5-6-8-19(18)11-20/h5-12,21,24-27H,13H2,1-4H3,(H,29,30)/t21?,24-,25?,26-,27+/m1/s1
InChIKeyQUMDNUIRBHKIEI-OINHGORCSA-N
XLogP3.02
TPSA156.42 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.60
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S,6S)-5-acetyloxy-6-[[5-(4-isocyanobenzoyl)-1,3-thiazol-2-yl]amino]-3,4-dimethyloxan-2-yl]methyl acetate;argon
CID 160822391
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-methylanilino)oxan-2-yl]methyl acetate
CID 171982800
[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-methylanilino)oxan-2-yl]methyl acetate
CID 7152596
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-yloxyoxan-2-yl]methyl acetate
CID 42044613
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
CID 101426079
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
CID 102265910
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfonyloxan-2-yl]methyl acetate
CID 122389490
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate
CID 42044612
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[10-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]decylcarbamoylamino]oxan-2-yl]methyl acetate
CID 101493751
[3,5-diacetyloxy-4-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(4-methylanilino)oxan-2-yl]methyl acetate
CID 598027
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-(1H-indol-2-yl)-1,2-oxazole-5-carbonyl]amino]oxan-2-yl]methyl acetate
CID 136746134
[(2R,3R,4S)-3,4-diacetyloxy-5-[(2-fluoro-7H-purin-6-yl)amino]oxolan-2-yl]methyl acetate
CID 22869876

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,6S)-3,4,5-triacetyloxy-6-[[5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(3R,5R,6S)-3,4,5-triacetyloxy-6-[[5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]oxan-2-yl]methyl acetate (CID 118265059) is [(3R,5R,6S)-3,4,5-triacetyloxy-6-[[5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,5R,6S)-3,4,5-triacetyloxy-6-[[5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,5R,6S)-3,4,5-triacetyloxy-6-[[5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](Nc2ncc(C(=O)c3ccc4ccccc4c3)s2)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,5R,6S)-3,4,5-triacetyloxy-6-[[5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]oxan-2-yl]methyl acetate?
The InChIKey is QUMDNUIRBHKIEI-OINHGORCSA-N. The full InChI is InChI=1S/C28H28N2O10S/c1-14(31)36-13-21-24(37-15(2)32)25(38-16(3)33)26(39-17(4)34)27(40-21)30-28-29-12-22(41-28)23(35)20-10-9-18-7-5-6-8-19(18)11-20/h5-12,21,24-27H,13H2,1-4H3,(H,29,30)/t21?,24-,25?,26-,27+/m1/s1.
What are the key properties of [(3R,5R,6S)-3,4,5-triacetyloxy-6-[[5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]oxan-2-yl]methyl acetate?
[(3R,5R,6S)-3,4,5-triacetyloxy-6-[[5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]oxan-2-yl]methyl acetate has a molecular weight of 584.60 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,6S)-3,4,5-triacetyloxy-6-[[5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 118265059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).