[(2R,3S,4R,5R,6S)-5-(N-acetyl-4-methylanilino)-3,4-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate

C21H27NO8S — CID 102598702

IUPAC[(2R,3S,4R,5R,6S)-5-(N-acetyl-4-methylanilino)-3,4-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](S)[C@H](N(C(C)=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H27NO8S/c1-11-6-8-16(9-7-11)22(12(2)23)18-20(29-15(5)26)19(28-14(4)25)17(30-21(18)31)10-27-13(3)24/h6-9,17-21,31H,10H2,1-5H3/t17-,18-,19-,20-,21+/m1/s1
InChIKeyKCNLCAUTIXKOOZ-ONUIULTDSA-N
MW453.51 g/mol
LogP1.80
Rot. Bonds6

About [(2R,3S,4R,5R,6S)-5-(N-acetyl-4-methylanilino)-3,4-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-5-(N-acetyl-4-methylanilino)-3,4-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate (PubChem CID 102598702) has the molecular formula C21H27NO8S and a molecular weight of 453.51 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-(N-acetyl-4-methylanilino)-3,4-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-(N-acetyl-4-methylanilino)-3,4-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
PubChem CID102598702
Molecular FormulaC21H27NO8S
Molecular Weight453.51 g/mol
Exact Mass453.15
IUPAC Name[(2R,3S,4R,5R,6S)-5-(N-acetyl-4-methylanilino)-3,4-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](S)[C@H](N(C(C)=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H27NO8S/c1-11-6-8-16(9-7-11)22(12(2)23)18-20(29-15(5)26)19(28-14(4)25)17(30-21(18)31)10-27-13(3)24/h6-9,17-21,31H,10H2,1-5H3/t17-,18-,19-,20-,21+/m1/s1
InChIKeyKCNLCAUTIXKOOZ-ONUIULTDSA-N
XLogP1.80
TPSA108.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate
CID 91464161
[(3R,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 155816250
[(2S,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 12047165
[(3S,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 90842487
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 11068499
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 11100577
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 87541105
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 124584757
[(2R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135073211
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-methylanilino)oxan-2-yl]methyl acetate
CID 7152596
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-(N-acetyl-4-methylanilino)-3,4-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-(N-acetyl-4-methylanilino)-3,4-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate (CID 102598702) is [(2R,3S,4R,5R,6S)-5-(N-acetyl-4-methylanilino)-3,4-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-(N-acetyl-4-methylanilino)-3,4-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-(N-acetyl-4-methylanilino)-3,4-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](S)[C@H](N(C(C)=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-(N-acetyl-4-methylanilino)-3,4-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate?
The InChIKey is KCNLCAUTIXKOOZ-ONUIULTDSA-N. The full InChI is InChI=1S/C21H27NO8S/c1-11-6-8-16(9-7-11)22(12(2)23)18-20(29-15(5)26)19(28-14(4)25)17(30-21(18)31)10-27-13(3)24/h6-9,17-21,31H,10H2,1-5H3/t17-,18-,19-,20-,21+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-(N-acetyl-4-methylanilino)-3,4-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-5-(N-acetyl-4-methylanilino)-3,4-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate has a molecular weight of 453.51 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-(N-acetyl-4-methylanilino)-3,4-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 102598702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).