2-[(2S,3S,4S,5R,6R)-3,4,5-tris(acetylsulfanyl)-6-(acetylsulfanylmethyl)oxan-2-yl]acetic acid

C16H22O7S4 — CID 88757365

IUPAC2-[(2S,3S,4S,5R,6R)-3,4,5-tris(acetylsulfanyl)-6-(acetylsulfanylmethyl)oxan-2-yl]acetic acid
SMILESCC(=O)SC[C@H]1O[C@@H](CC(=O)O)[C@H](SC(C)=O)[C@H](SC(C)=O)[C@@H]1SC(C)=O
InChIInChI=1S/C16H22O7S4/c1-7(17)24-6-12-15(26-9(3)19)16(27-10(4)20)14(25-8(2)18)11(23-12)5-13(21)22/h11-12,14-16H,5-6H2,1-4H3,(H,21,22)/t11-,12+,14-,15+,16-/m0/s1
InChIKeyMTSGOUFJINRYDA-FSNAAORZSA-N
MW454.61 g/mol
LogP2.45
Rot. Bonds7

About 2-[(2S,3S,4S,5R,6R)-3,4,5-tris(acetylsulfanyl)-6-(acetylsulfanylmethyl)oxan-2-yl]acetic acid

2-[(2S,3S,4S,5R,6R)-3,4,5-tris(acetylsulfanyl)-6-(acetylsulfanylmethyl)oxan-2-yl]acetic acid (PubChem CID 88757365) has the molecular formula C16H22O7S4 and a molecular weight of 454.61 g/mol. Its IUPAC name is 2-[(2S,3S,4S,5R,6R)-3,4,5-tris(acetylsulfanyl)-6-(acetylsulfanylmethyl)oxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3S,4S,5R,6R)-3,4,5-tris(acetylsulfanyl)-6-(acetylsulfanylmethyl)oxan-2-yl]acetic acid
PubChem CID88757365
Molecular FormulaC16H22O7S4
Molecular Weight454.61 g/mol
Exact Mass454.02
IUPAC Name2-[(2S,3S,4S,5R,6R)-3,4,5-tris(acetylsulfanyl)-6-(acetylsulfanylmethyl)oxan-2-yl]acetic acid
SMILESCC(=O)SC[C@H]1O[C@@H](CC(=O)O)[C@H](SC(C)=O)[C@H](SC(C)=O)[C@@H]1SC(C)=O
InChIInChI=1S/C16H22O7S4/c1-7(17)24-6-12-15(26-9(3)19)16(27-10(4)20)14(25-8(2)18)11(23-12)5-13(21)22/h11-12,14-16H,5-6H2,1-4H3,(H,21,22)/t11-,12+,14-,15+,16-/m0/s1
InChIKeyMTSGOUFJINRYDA-FSNAAORZSA-N
XLogP2.45
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4S,5R,6R)-3,4,5-tris(acetylsulfanyl)-6-(acetylsulfanylmethyl)oxan-2-yl]acetic acid?
The IUPAC name of 2-[(2S,3S,4S,5R,6R)-3,4,5-tris(acetylsulfanyl)-6-(acetylsulfanylmethyl)oxan-2-yl]acetic acid (CID 88757365) is 2-[(2S,3S,4S,5R,6R)-3,4,5-tris(acetylsulfanyl)-6-(acetylsulfanylmethyl)oxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3S,4S,5R,6R)-3,4,5-tris(acetylsulfanyl)-6-(acetylsulfanylmethyl)oxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,3S,4S,5R,6R)-3,4,5-tris(acetylsulfanyl)-6-(acetylsulfanylmethyl)oxan-2-yl]acetic acid is CC(=O)SC[C@H]1O[C@@H](CC(=O)O)[C@H](SC(C)=O)[C@H](SC(C)=O)[C@@H]1SC(C)=O.
What is the InChIKey of 2-[(2S,3S,4S,5R,6R)-3,4,5-tris(acetylsulfanyl)-6-(acetylsulfanylmethyl)oxan-2-yl]acetic acid?
The InChIKey is MTSGOUFJINRYDA-FSNAAORZSA-N. The full InChI is InChI=1S/C16H22O7S4/c1-7(17)24-6-12-15(26-9(3)19)16(27-10(4)20)14(25-8(2)18)11(23-12)5-13(21)22/h11-12,14-16H,5-6H2,1-4H3,(H,21,22)/t11-,12+,14-,15+,16-/m0/s1.
What are the key properties of 2-[(2S,3S,4S,5R,6R)-3,4,5-tris(acetylsulfanyl)-6-(acetylsulfanylmethyl)oxan-2-yl]acetic acid?
2-[(2S,3S,4S,5R,6R)-3,4,5-tris(acetylsulfanyl)-6-(acetylsulfanylmethyl)oxan-2-yl]acetic acid has a molecular weight of 454.61 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4S,5R,6R)-3,4,5-tris(acetylsulfanyl)-6-(acetylsulfanylmethyl)oxan-2-yl]acetic acid is sourced from PubChem (CID 88757365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).