(3S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylic acid

C7H12O5 — CID 137395580

IUPAC(3S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylic acid
SMILESC[C@@H]1CC(O)[C@H](O)C(C(=O)O)O1
InChIInChI=1S/C7H12O5/c1-3-2-4(8)5(9)6(12-3)7(10)11/h3-6,8-9H,2H2,1H3,(H,10,11)/t3-,4?,5+,6?/m1/s1
InChIKeyKHECEJYQJMPNER-WLUBYYRMSA-N
MW176.17 g/mol
LogP-1.03
Rot. Bonds1

About (3S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylic acid

(3S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylic acid (PubChem CID 137395580) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is (3S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylic acid
PubChem CID137395580
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name(3S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylic acid
SMILESC[C@@H]1CC(O)[C@H](O)C(C(=O)O)O1
InChIInChI=1S/C7H12O5/c1-3-2-4(8)5(9)6(12-3)7(10)11/h3-6,8-9H,2H2,1H3,(H,10,11)/t3-,4?,5+,6?/m1/s1
InChIKeyKHECEJYQJMPNER-WLUBYYRMSA-N
XLogP-1.03
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 ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R,4S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylate
CID 145108334
5-methyloxolane-2,3-dicarboxylic acid
CID 70497791
(2S,3R,4R)-3,4,6-trihydroxyoxane-2-carboxylic acid
CID 59876873
(4R,6R)-3,4,6-trihydroxyoxane-2-carboxylic acid
CID 118088118
(2R,3R,4R,6R)-6-methyloxane-2,3,4-triol
CID 131039389
(2R,3R,4S,6S)-6-methyloxane-2,3,4-triol
CID 26966621
3,4-dihydroxyoxolane-2,5-dicarboxylic acid
CID 24781906
(2S,3S,5R,6S)-3,5-dihydroxy-6-methyloxane-2-carboxylic acid
CID 167291493
(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
CID 54302978
(3R,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
CID 91138099
(3S,5R,6R)-3,4-dihydroxy-5,6-dimethyloxane-2-carboxylic acid
CID 153382641
(3S,4R)-3,5-dihydroxy-4-methoxy-6-methyloxane-2-carboxylic acid
CID 122579172

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylic acid?
The IUPAC name of (3S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylic acid (CID 137395580) is (3S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylic acid.
What is the SMILES notation for (3S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylic acid?
The canonical SMILES for (3S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylic acid is C[C@@H]1CC(O)[C@H](O)C(C(=O)O)O1.
What is the InChIKey of (3S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylic acid?
The InChIKey is KHECEJYQJMPNER-WLUBYYRMSA-N. The full InChI is InChI=1S/C7H12O5/c1-3-2-4(8)5(9)6(12-3)7(10)11/h3-6,8-9H,2H2,1H3,(H,10,11)/t3-,4?,5+,6?/m1/s1.
What are the key properties of (3S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylic acid?
(3S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylic acid has a molecular weight of 176.17 g/mol, XLogP of -1.03, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylic acid is sourced from PubChem (CID 137395580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).