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

C15H22O8S — CID 70463177

IUPAC3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methylthian-2-yl]propanoic acid
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)S[C@H](CCC(=O)O)[C@H]1OC(C)=O
InChIInChI=1S/C15H22O8S/c1-7-13(21-8(2)16)15(23-10(4)18)14(22-9(3)17)11(24-7)5-6-12(19)20/h7,11,13-15H,5-6H2,1-4H3,(H,19,20)/t7-,11+,13+,14+,15+/m0/s1
InChIKeyAUPVKIGVSANDCS-QTJKWDBDSA-N
MW362.40 g/mol
LogP1.15
Rot. Bonds6

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

3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methylthian-2-yl]propanoic acid (PubChem CID 70463177) has the molecular formula C15H22O8S and a molecular weight of 362.40 g/mol. Its IUPAC name is 3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methylthian-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methylthian-2-yl]propanoic acid
PubChem CID70463177
Molecular FormulaC15H22O8S
Molecular Weight362.40 g/mol
Exact Mass362.10
IUPAC Name3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methylthian-2-yl]propanoic acid
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)S[C@H](CCC(=O)O)[C@H]1OC(C)=O
InChIInChI=1S/C15H22O8S/c1-7-13(21-8(2)16)15(23-10(4)18)14(22-9(3)17)11(24-7)5-6-12(19)20/h7,11,13-15H,5-6H2,1-4H3,(H,19,20)/t7-,11+,13+,14+,15+/m0/s1
InChIKeyAUPVKIGVSANDCS-QTJKWDBDSA-N
XLogP1.15
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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,6S)-3,4,5-triacetyloxy-6-methylthian-2-yl]propanoic acid?
The IUPAC name of 3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methylthian-2-yl]propanoic acid (CID 70463177) is 3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methylthian-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methylthian-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methylthian-2-yl]propanoic acid is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)S[C@H](CCC(=O)O)[C@H]1OC(C)=O.
What is the InChIKey of 3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methylthian-2-yl]propanoic acid?
The InChIKey is AUPVKIGVSANDCS-QTJKWDBDSA-N. The full InChI is InChI=1S/C15H22O8S/c1-7-13(21-8(2)16)15(23-10(4)18)14(22-9(3)17)11(24-7)5-6-12(19)20/h7,11,13-15H,5-6H2,1-4H3,(H,19,20)/t7-,11+,13+,14+,15+/m0/s1.
What are the key properties of 3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methylthian-2-yl]propanoic acid?
3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methylthian-2-yl]propanoic acid has a molecular weight of 362.40 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methylthian-2-yl]propanoic acid is sourced from PubChem (CID 70463177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).