(3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-one

C7H12O6 — CID 135043917

IUPAC(3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-one
SMILESCO[C@H]1OC(CO)[C@@H](O)C(=O)[C@@H]1O
InChIInChI=1S/C7H12O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-4,6-9,11H,2H2,1H3/t3?,4-,6+,7+/m1/s1
InChIKeyXXYFBPWHGAWSET-MRHTWNCASA-N
MW192.17 g/mol
LogP-2.36
Rot. Bonds2

About (3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-one

(3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-one (PubChem CID 135043917) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is (3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-one.

Molecular Properties

Compound Name(3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-one
PubChem CID135043917
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Name(3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-one
SMILESCO[C@H]1OC(CO)[C@@H](O)C(=O)[C@@H]1O
InChIInChI=1S/C7H12O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-4,6-9,11H,2H2,1H3/t3?,4-,6+,7+/m1/s1
InChIKeyXXYFBPWHGAWSET-MRHTWNCASA-N
XLogP-2.36
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-2.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-one
CID 118285722
(2S,3S,5R,6R)-3-deuterio-3,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-4-one
CID 10442587
(2S,3S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one
CID 102496077
(2S,3S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-one
CID 118274789
(2R,3R,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-one
CID 3082234
(3R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenoxyoxan-4-one
CID 118285747
[(2S,3S,5R,6R)-3-(hydroxymethyl)-5,6-dimethoxy-1,4-dioxan-2-yl]methanol
CID 166639551
(2S,4R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-3-one
CID 58758225
(2S,3S,4S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12042993
(2R,3R,4S,5S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12889250
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12889245
(2R,3S,4R)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 11789546

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-one?
The IUPAC name of (3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-one (CID 135043917) is (3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-one.
What is the SMILES notation for (3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-one?
The canonical SMILES for (3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-one is CO[C@H]1OC(CO)[C@@H](O)C(=O)[C@@H]1O.
What is the InChIKey of (3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-one?
The InChIKey is XXYFBPWHGAWSET-MRHTWNCASA-N. The full InChI is InChI=1S/C7H12O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-4,6-9,11H,2H2,1H3/t3?,4-,6+,7+/m1/s1.
What are the key properties of (3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-one?
(3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-one has a molecular weight of 192.17 g/mol, XLogP of -2.36, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-one is sourced from PubChem (CID 135043917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).