(2R,3R,4R)-2,3,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylpentanal

C10H18O8S — CID 5492539

IUPAC(2R,3R,4R)-2,3,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylpentanal
SMILESO=C[C@H](O)[C@@H](O)[C@@H](CO)S[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H18O8S/c11-1-4(13)7(15)6(2-12)19-10-9(17)8(16)5(14)3-18-10/h1,4-10,12-17H,2-3H2/t4-,5+,6+,7+,8-,9+,10-/m0/s1
InChIKeyNEGASMZGSNDEKT-RSZZQXBVSA-N
MW298.31 g/mol
LogP-3.56
Rot. Bonds6

About (2R,3R,4R)-2,3,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylpentanal

(2R,3R,4R)-2,3,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylpentanal (PubChem CID 5492539) has the molecular formula C10H18O8S and a molecular weight of 298.31 g/mol. Its IUPAC name is (2R,3R,4R)-2,3,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylpentanal.

Molecular Properties

Compound Name(2R,3R,4R)-2,3,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylpentanal
PubChem CID5492539
Molecular FormulaC10H18O8S
Molecular Weight298.31 g/mol
Exact Mass298.07
IUPAC Name(2R,3R,4R)-2,3,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylpentanal
SMILESO=C[C@H](O)[C@@H](O)[C@@H](CO)S[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H18O8S/c11-1-4(13)7(15)6(2-12)19-10-9(17)8(16)5(14)3-18-10/h1,4-10,12-17H,2-3H2/t4-,5+,6+,7+,8-,9+,10-/m0/s1
InChIKeyNEGASMZGSNDEKT-RSZZQXBVSA-N
XLogP-3.56
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.31
LogP ≤ 5-3.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2,3,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylpentanal?
The IUPAC name of (2R,3R,4R)-2,3,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylpentanal (CID 5492539) is (2R,3R,4R)-2,3,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylpentanal.
What is the SMILES notation for (2R,3R,4R)-2,3,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylpentanal?
The canonical SMILES for (2R,3R,4R)-2,3,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylpentanal is O=C[C@H](O)[C@@H](O)[C@@H](CO)S[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R)-2,3,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylpentanal?
The InChIKey is NEGASMZGSNDEKT-RSZZQXBVSA-N. The full InChI is InChI=1S/C10H18O8S/c11-1-4(13)7(15)6(2-12)19-10-9(17)8(16)5(14)3-18-10/h1,4-10,12-17H,2-3H2/t4-,5+,6+,7+,8-,9+,10-/m0/s1.
What are the key properties of (2R,3R,4R)-2,3,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylpentanal?
(2R,3R,4R)-2,3,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylpentanal has a molecular weight of 298.31 g/mol, XLogP of -3.56, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2,3,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylpentanal is sourced from PubChem (CID 5492539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).