(3S)-3,4,5-trihydroxy-6-(2-hydroxypropan-2-yl)oxane-2-carboxylic acid

C9H16O7 — CID 167018981

IUPAC(3S)-3,4,5-trihydroxy-6-(2-hydroxypropan-2-yl)oxane-2-carboxylic acid
SMILESCC(C)(O)C1OC(C(=O)O)[C@@H](O)C(O)C1O
InChIInChI=1S/C9H16O7/c1-9(2,15)7-5(12)3(10)4(11)6(16-7)8(13)14/h3-7,10-12,15H,1-2H3,(H,13,14)/t3?,4-,5?,6?,7?/m0/s1
InChIKeyAYGKNAWDFYUJCA-SXULZNNNSA-N
MW236.22 g/mol
LogP-2.31
Rot. Bonds2

About (3S)-3,4,5-trihydroxy-6-(2-hydroxypropan-2-yl)oxane-2-carboxylic acid

(3S)-3,4,5-trihydroxy-6-(2-hydroxypropan-2-yl)oxane-2-carboxylic acid (PubChem CID 167018981) has the molecular formula C9H16O7 and a molecular weight of 236.22 g/mol. Its IUPAC name is (3S)-3,4,5-trihydroxy-6-(2-hydroxypropan-2-yl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S)-3,4,5-trihydroxy-6-(2-hydroxypropan-2-yl)oxane-2-carboxylic acid
PubChem CID167018981
Molecular FormulaC9H16O7
Molecular Weight236.22 g/mol
Exact Mass236.09
IUPAC Name(3S)-3,4,5-trihydroxy-6-(2-hydroxypropan-2-yl)oxane-2-carboxylic acid
SMILESCC(C)(O)C1OC(C(=O)O)[C@@H](O)C(O)C1O
InChIInChI=1S/C9H16O7/c1-9(2,15)7-5(12)3(10)4(11)6(16-7)8(13)14/h3-7,10-12,15H,1-2H3,(H,13,14)/t3?,4-,5?,6?,7?/m0/s1
InChIKeyAYGKNAWDFYUJCA-SXULZNNNSA-N
XLogP-2.31
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 5-2.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3,4,5-trihydroxy-6-(2-hydroxypropan-2-yl)oxane-2-carboxylic acid?
The IUPAC name of (3S)-3,4,5-trihydroxy-6-(2-hydroxypropan-2-yl)oxane-2-carboxylic acid (CID 167018981) is (3S)-3,4,5-trihydroxy-6-(2-hydroxypropan-2-yl)oxane-2-carboxylic acid.
What is the SMILES notation for (3S)-3,4,5-trihydroxy-6-(2-hydroxypropan-2-yl)oxane-2-carboxylic acid?
The canonical SMILES for (3S)-3,4,5-trihydroxy-6-(2-hydroxypropan-2-yl)oxane-2-carboxylic acid is CC(C)(O)C1OC(C(=O)O)[C@@H](O)C(O)C1O.
What is the InChIKey of (3S)-3,4,5-trihydroxy-6-(2-hydroxypropan-2-yl)oxane-2-carboxylic acid?
The InChIKey is AYGKNAWDFYUJCA-SXULZNNNSA-N. The full InChI is InChI=1S/C9H16O7/c1-9(2,15)7-5(12)3(10)4(11)6(16-7)8(13)14/h3-7,10-12,15H,1-2H3,(H,13,14)/t3?,4-,5?,6?,7?/m0/s1.
What are the key properties of (3S)-3,4,5-trihydroxy-6-(2-hydroxypropan-2-yl)oxane-2-carboxylic acid?
(3S)-3,4,5-trihydroxy-6-(2-hydroxypropan-2-yl)oxane-2-carboxylic acid has a molecular weight of 236.22 g/mol, XLogP of -2.31, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,4,5-trihydroxy-6-(2-hydroxypropan-2-yl)oxane-2-carboxylic acid is sourced from PubChem (CID 167018981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).