[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-phenoxyphenyl)carbamothioylamino]oxan-2-yl]methyl acetate

C27H30N2O10S — CID 124922572

IUPAC[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-phenoxyphenyl)carbamothioylamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](NC(=S)Nc2ccc(Oc3ccccc3)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H30N2O10S/c1-15(30)34-14-22-23(35-16(2)31)24(36-17(3)32)25(37-18(4)33)26(39-22)29-27(40)28-19-10-12-21(13-11-19)38-20-8-6-5-7-9-20/h5-13,22-26H,14H2,1-4H3,(H2,28,29,40)/t22-,23+,24+,25+,26-/m0/s1
InChIKeyRPGZUPIDELFEPL-QJEZIUSSSA-N
MW574.61 g/mol
LogP2.85
Rot. Bonds9

About [(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-phenoxyphenyl)carbamothioylamino]oxan-2-yl]methyl acetate

[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-phenoxyphenyl)carbamothioylamino]oxan-2-yl]methyl acetate (PubChem CID 124922572) has the molecular formula C27H30N2O10S and a molecular weight of 574.61 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-phenoxyphenyl)carbamothioylamino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-phenoxyphenyl)carbamothioylamino]oxan-2-yl]methyl acetate
PubChem CID124922572
Molecular FormulaC27H30N2O10S
Molecular Weight574.61 g/mol
Exact Mass574.16
IUPAC Name[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-phenoxyphenyl)carbamothioylamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](NC(=S)Nc2ccc(Oc3ccccc3)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H30N2O10S/c1-15(30)34-14-22-23(35-16(2)31)24(36-17(3)32)25(37-18(4)33)26(39-22)29-27(40)28-19-10-12-21(13-11-19)38-20-8-6-5-7-9-20/h5-13,22-26H,14H2,1-4H3,(H2,28,29,40)/t22-,23+,24+,25+,26-/m0/s1
InChIKeyRPGZUPIDELFEPL-QJEZIUSSSA-N
XLogP2.85
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.61
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(phenylcarbamothioylamino)oxolan-2-yl]methyl acetate
CID 101089615
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[(4-chlorophenyl)carbamothioylamino]oxolan-2-yl]methyl acetate
CID 101089617
ethyl 4-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]benzoate
CID 129449201
ethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]benzoate
CID 129449202
[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(3-methylphenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 51670173
[3,4,5-triacetyloxy-6-[(3-methylphenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 4279026
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(3-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 98213269
[(3S,6R)-3,4,5-triacetyloxy-6-[(2-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 91754128
[3,4,5-triacetyloxy-6-[(2-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 5363691
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate
CID 2825771
[3,4,5-triacetyloxy-6-[[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate
CID 71596075
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-fluoroanilino)carbamothioylamino]oxan-2-yl]methyl acetate
CID 44581228

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-phenoxyphenyl)carbamothioylamino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-phenoxyphenyl)carbamothioylamino]oxan-2-yl]methyl acetate (CID 124922572) is [(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-phenoxyphenyl)carbamothioylamino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-phenoxyphenyl)carbamothioylamino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-phenoxyphenyl)carbamothioylamino]oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](NC(=S)Nc2ccc(Oc3ccccc3)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-phenoxyphenyl)carbamothioylamino]oxan-2-yl]methyl acetate?
The InChIKey is RPGZUPIDELFEPL-QJEZIUSSSA-N. The full InChI is InChI=1S/C27H30N2O10S/c1-15(30)34-14-22-23(35-16(2)31)24(36-17(3)32)25(37-18(4)33)26(39-22)29-27(40)28-19-10-12-21(13-11-19)38-20-8-6-5-7-9-20/h5-13,22-26H,14H2,1-4H3,(H2,28,29,40)/t22-,23+,24+,25+,26-/m0/s1.
What are the key properties of [(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-phenoxyphenyl)carbamothioylamino]oxan-2-yl]methyl acetate?
[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-phenoxyphenyl)carbamothioylamino]oxan-2-yl]methyl acetate has a molecular weight of 574.61 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-phenoxyphenyl)carbamothioylamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 124922572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).