(2S,3S,4S,5S)-4,5-dihydroxy-3-methyloxane-2-carboxylic acid

C7H12O5 — CID 89099181

IUPAC(2S,3S,4S,5S)-4,5-dihydroxy-3-methyloxane-2-carboxylic acid
SMILESC[C@H]1[C@H](O)[C@@H](O)CO[C@@H]1C(=O)O
InChIInChI=1S/C7H12O5/c1-3-5(9)4(8)2-12-6(3)7(10)11/h3-6,8-9H,2H2,1H3,(H,10,11)/t3-,4-,5-,6-/m0/s1
InChIKeySUDYMPNFCHHHMW-BXKVDMCESA-N
MW176.17 g/mol
LogP-1.17
Rot. Bonds1

About (2S,3S,4S,5S)-4,5-dihydroxy-3-methyloxane-2-carboxylic acid

(2S,3S,4S,5S)-4,5-dihydroxy-3-methyloxane-2-carboxylic acid (PubChem CID 89099181) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is (2S,3S,4S,5S)-4,5-dihydroxy-3-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-4,5-dihydroxy-3-methyloxane-2-carboxylic acid
PubChem CID89099181
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name(2S,3S,4S,5S)-4,5-dihydroxy-3-methyloxane-2-carboxylic acid
SMILESC[C@H]1[C@H](O)[C@@H](O)CO[C@@H]1C(=O)O
InChIInChI=1S/C7H12O5/c1-3-5(9)4(8)2-12-6(3)7(10)11/h3-6,8-9H,2H2,1H3,(H,10,11)/t3-,4-,5-,6-/m0/s1
InChIKeySUDYMPNFCHHHMW-BXKVDMCESA-N
XLogP-1.17
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S,4S,5R)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 100924413
(2R)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 138535006
formic acid;3,4,5-trihydroxyoxane-2-carboxylic acid
CID 175998267
4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 58899199
(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylic acid
CID 78427034
methyl (2R,3S,4S,5R)-3,4,5-trihydroxyoxane-2-carboxylate
CID 100924414
(2S,3R,4S)-4-ethyl-3-hydroxyoxolane-2-carboxylic acid
CID 126611673
(2S,3R,4R)-2-methyloxolane-3,4-diol
CID 101241466
(2R,4R,5S)-2-methyloxane-3,4,5-triol
CID 89321348
(2S,3S,4R,5S)-2-methyloxane-3,4,5-triol
CID 59378770
(2S,5R)-2-methyloxane-3,4,5-triol
CID 67963515
5-methyl-6-propan-2-yloxane-3,4-diol
CID 118603929

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-4,5-dihydroxy-3-methyloxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-4,5-dihydroxy-3-methyloxane-2-carboxylic acid (CID 89099181) is (2S,3S,4S,5S)-4,5-dihydroxy-3-methyloxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-4,5-dihydroxy-3-methyloxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-4,5-dihydroxy-3-methyloxane-2-carboxylic acid is C[C@H]1[C@H](O)[C@@H](O)CO[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S,4S,5S)-4,5-dihydroxy-3-methyloxane-2-carboxylic acid?
The InChIKey is SUDYMPNFCHHHMW-BXKVDMCESA-N. The full InChI is InChI=1S/C7H12O5/c1-3-5(9)4(8)2-12-6(3)7(10)11/h3-6,8-9H,2H2,1H3,(H,10,11)/t3-,4-,5-,6-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-4,5-dihydroxy-3-methyloxane-2-carboxylic acid?
(2S,3S,4S,5S)-4,5-dihydroxy-3-methyloxane-2-carboxylic acid has a molecular weight of 176.17 g/mol, XLogP of -1.17, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-4,5-dihydroxy-3-methyloxane-2-carboxylic acid is sourced from PubChem (CID 89099181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).