[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate

C18H23NO12 — CID 91535276

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](On2c(O)ccc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H23NO12/c1-8(20)26-7-12-15(27-9(2)21)16(28-10(3)22)17(29-11(4)23)18(30-12)31-19-13(24)5-6-14(19)25/h5-6,12,15-18,24-25H,7H2,1-4H3/t12-,15-,16+,17-,18+/m1/s1
InChIKeyXXDOAHLZRIXTIX-CUWKQTPXSA-N
MW445.38 g/mol
LogP-0.59
Rot. Bonds7

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 91535276) has the molecular formula C18H23NO12 and a molecular weight of 445.38 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate
PubChem CID91535276
Molecular FormulaC18H23NO12
Molecular Weight445.38 g/mol
Exact Mass445.12
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](On2c(O)ccc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H23NO12/c1-8(20)26-7-12-15(27-9(2)21)16(28-10(3)22)17(29-11(4)23)18(30-12)31-19-13(24)5-6-14(19)25/h5-6,12,15-18,24-25H,7H2,1-4H3/t12-,15-,16+,17-,18+/m1/s1
InChIKeyXXDOAHLZRIXTIX-CUWKQTPXSA-N
XLogP-0.59
TPSA169.05 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.38
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate (CID 91535276) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](On2c(O)ccc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate?
The InChIKey is XXDOAHLZRIXTIX-CUWKQTPXSA-N. The full InChI is InChI=1S/C18H23NO12/c1-8(20)26-7-12-15(27-9(2)21)16(28-10(3)22)17(29-11(4)23)18(30-12)31-19-13(24)5-6-14(19)25/h5-6,12,15-18,24-25H,7H2,1-4H3/t12-,15-,16+,17-,18+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 445.38 g/mol, XLogP of -0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 91535276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).