(2R)-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid

C10H18O7S — CID 59792608

IUPAC(2R)-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid
SMILESC[C@@H](CSC1OC(CO)C(O)C(O)C1O)C(=O)O
InChIInChI=1S/C10H18O7S/c1-4(9(15)16)3-18-10-8(14)7(13)6(12)5(2-11)17-10/h4-8,10-14H,2-3H2,1H3,(H,15,16)/t4-,5?,6?,7?,8?,10?/m0/s1
InChIKeyUOWGJYVUYJLVJD-XDPSOMMASA-N
MW282.31 g/mol
LogP-1.76
Rot. Bonds5

About (2R)-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid

(2R)-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid (PubChem CID 59792608) has the molecular formula C10H18O7S and a molecular weight of 282.31 g/mol. Its IUPAC name is (2R)-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid
PubChem CID59792608
Molecular FormulaC10H18O7S
Molecular Weight282.31 g/mol
Exact Mass282.08
IUPAC Name(2R)-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid
SMILESC[C@@H](CSC1OC(CO)C(O)C(O)C1O)C(=O)O
InChIInChI=1S/C10H18O7S/c1-4(9(15)16)3-18-10-8(14)7(13)6(12)5(2-11)17-10/h4-8,10-14H,2-3H2,1H3,(H,15,16)/t4-,5?,6?,7?,8?,10?/m0/s1
InChIKeyUOWGJYVUYJLVJD-XDPSOMMASA-N
XLogP-1.76
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 5-1.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid (CID 59792608) is (2R)-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid is C[C@@H](CSC1OC(CO)C(O)C(O)C1O)C(=O)O.
What is the InChIKey of (2R)-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid?
The InChIKey is UOWGJYVUYJLVJD-XDPSOMMASA-N. The full InChI is InChI=1S/C10H18O7S/c1-4(9(15)16)3-18-10-8(14)7(13)6(12)5(2-11)17-10/h4-8,10-14H,2-3H2,1H3,(H,15,16)/t4-,5?,6?,7?,8?,10?/m0/s1.
What are the key properties of (2R)-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid?
(2R)-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid has a molecular weight of 282.31 g/mol, XLogP of -1.76, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 59792608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).