(2,5-dihydroxypyrrol-1-yl) 3-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoate

C21H27NO12S — CID 91350888

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoate
SMILESCC(=O)OC[C@H]1SC(CCC(=O)On2c(O)ccc2O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H27NO12S/c1-10(23)30-9-15-20(32-12(3)25)21(33-13(4)26)19(31-11(2)24)14(35-15)5-8-18(29)34-22-16(27)6-7-17(22)28/h6-7,14-15,19-21,27-28H,5,8-9H2,1-4H3/t14?,15-,19-,20-,21-/m1/s1
InChIKeyBNZRQIZFBLLNIQ-YMDVBDDVSA-N
MW517.51 g/mol
LogP0.48
Rot. Bonds9

About (2,5-dihydroxypyrrol-1-yl) 3-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoate

(2,5-dihydroxypyrrol-1-yl) 3-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoate (PubChem CID 91350888) has the molecular formula C21H27NO12S and a molecular weight of 517.51 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoate
PubChem CID91350888
Molecular FormulaC21H27NO12S
Molecular Weight517.51 g/mol
Exact Mass517.13
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoate
SMILESCC(=O)OC[C@H]1SC(CCC(=O)On2c(O)ccc2O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H27NO12S/c1-10(23)30-9-15-20(32-12(3)25)21(33-13(4)26)19(31-11(2)24)14(35-15)5-8-18(29)34-22-16(27)6-7-17(22)28/h6-7,14-15,19-21,27-28H,5,8-9H2,1-4H3/t14?,15-,19-,20-,21-/m1/s1
InChIKeyBNZRQIZFBLLNIQ-YMDVBDDVSA-N
XLogP0.48
TPSA176.89 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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 (2,5-dihydroxypyrrol-1-yl) 3-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoate (CID 91350888) is (2,5-dihydroxypyrrol-1-yl) 3-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoate is CC(=O)OC[C@H]1SC(CCC(=O)On2c(O)ccc2O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoate?
The InChIKey is BNZRQIZFBLLNIQ-YMDVBDDVSA-N. The full InChI is InChI=1S/C21H27NO12S/c1-10(23)30-9-15-20(32-12(3)25)21(33-13(4)26)19(31-11(2)24)14(35-15)5-8-18(29)34-22-16(27)6-7-17(22)28/h6-7,14-15,19-21,27-28H,5,8-9H2,1-4H3/t14?,15-,19-,20-,21-/m1/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoate?
(2,5-dihydroxypyrrol-1-yl) 3-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoate has a molecular weight of 517.51 g/mol, XLogP of 0.48, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoate is sourced from PubChem (CID 91350888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).