[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)oxyoxan-2-yl]methyl acetate

C25H25NO11S — CID 129374660

IUPAC[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](Oc2cc3sc(=O)oc3c3ccccc23)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C25H25NO11S/c1-11(27)26-20-23(34-14(4)30)22(33-13(3)29)18(10-32-12(2)28)36-24(20)35-17-9-19-21(37-25(31)38-19)16-8-6-5-7-15(16)17/h5-9,18,20,22-24H,10H2,1-4H3,(H,26,27)/t18-,20-,22+,23-,24-/m0/s1
InChIKeyAQBUEVUUOYUTIV-PTHABLBFSA-N
MW547.54 g/mol
LogP2.04
Rot. Bonds7

About [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)oxyoxan-2-yl]methyl acetate

[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 129374660) has the molecular formula C25H25NO11S and a molecular weight of 547.54 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)oxyoxan-2-yl]methyl acetate
PubChem CID129374660
Molecular FormulaC25H25NO11S
Molecular Weight547.54 g/mol
Exact Mass547.11
IUPAC Name[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](Oc2cc3sc(=O)oc3c3ccccc23)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C25H25NO11S/c1-11(27)26-20-23(34-14(4)30)22(33-13(3)29)18(10-32-12(2)28)36-24(20)35-17-9-19-21(37-25(31)38-19)16-8-6-5-7-15(16)17/h5-9,18,20,22-24H,10H2,1-4H3,(H,26,27)/t18-,20-,22+,23-,24-/m0/s1
InChIKeyAQBUEVUUOYUTIV-PTHABLBFSA-N
XLogP2.04
TPSA156.67 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.54
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-naphthalen-1-yloxyoxan-2-yl]methyl acetate
CID 124771594
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 162946254
[5-acetamido-3,4-diacetyloxy-6-(2-aminophenoxy)oxan-2-yl]methyl acetate
CID 4914417
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 11048398
[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 124801004
2-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 124724371
[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 124746228
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 129408752
methyl 1-[(2S,3S,4S,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate
CID 124759022
methyl 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
CID 124552594
methyl 4-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
CID 129368920
ethyl 2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 42545696

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)oxyoxan-2-yl]methyl acetate (CID 129374660) is [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)oxyoxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@@H](Oc2cc3sc(=O)oc3c3ccccc23)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)oxyoxan-2-yl]methyl acetate?
The InChIKey is AQBUEVUUOYUTIV-PTHABLBFSA-N. The full InChI is InChI=1S/C25H25NO11S/c1-11(27)26-20-23(34-14(4)30)22(33-13(3)29)18(10-32-12(2)28)36-24(20)35-17-9-19-21(37-25(31)38-19)16-8-6-5-7-15(16)17/h5-9,18,20,22-24H,10H2,1-4H3,(H,26,27)/t18-,20-,22+,23-,24-/m0/s1.
What are the key properties of [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)oxyoxan-2-yl]methyl acetate?
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 547.54 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 129374660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).