3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoic acid

C17H24O10S — CID 20598894

IUPAC3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoic acid
SMILESCC(=O)OC[C@H]1S[C@H](CCC(=O)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H24O10S/c1-8(18)24-7-13-16(26-10(3)20)17(27-11(4)21)15(25-9(2)19)12(28-13)5-6-14(22)23/h12-13,15-17H,5-7H2,1-4H3,(H,22,23)/t12-,13-,15-,16-,17-/m1/s1
InChIKeyDRBRLSPCETXQOY-PVTMVUMOSA-N
MW420.44 g/mol
LogP0.69
Rot. Bonds8

About 3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoic acid

3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoic acid (PubChem CID 20598894) has the molecular formula C17H24O10S and a molecular weight of 420.44 g/mol. Its IUPAC name is 3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoic acid
PubChem CID20598894
Molecular FormulaC17H24O10S
Molecular Weight420.44 g/mol
Exact Mass420.11
IUPAC Name3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoic acid
SMILESCC(=O)OC[C@H]1S[C@H](CCC(=O)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H24O10S/c1-8(18)24-7-13-16(26-10(3)20)17(27-11(4)21)15(25-9(2)19)12(28-13)5-6-14(22)23/h12-13,15-17H,5-7H2,1-4H3,(H,22,23)/t12-,13-,15-,16-,17-/m1/s1
InChIKeyDRBRLSPCETXQOY-PVTMVUMOSA-N
XLogP0.69
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoic acid?
The IUPAC name of 3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoic acid (CID 20598894) is 3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoic acid is CC(=O)OC[C@H]1S[C@H](CCC(=O)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of 3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoic acid?
The InChIKey is DRBRLSPCETXQOY-PVTMVUMOSA-N. The full InChI is InChI=1S/C17H24O10S/c1-8(18)24-7-13-16(26-10(3)20)17(27-11(4)21)15(25-9(2)19)12(28-13)5-6-14(22)23/h12-13,15-17H,5-7H2,1-4H3,(H,22,23)/t12-,13-,15-,16-,17-/m1/s1.
What are the key properties of 3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoic acid?
3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoic acid has a molecular weight of 420.44 g/mol, XLogP of 0.69, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoic acid is sourced from PubChem (CID 20598894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).