(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-2-carbaldehyde

C8H14O7 — CID 174916600

IUPAC(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-2-carbaldehyde
SMILESCOC1(C=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H14O7/c1-14-8(3-10)7(13)6(12)5(11)4(2-9)15-8/h3-7,9,11-13H,2H2,1H3/t4-,5-,6+,7+,8?/m1/s1
InChIKeyWDPDMHPFQGFZNG-WZPXOXCRSA-N
MW222.19 g/mol
LogP-3.00
Rot. Bonds3

About (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-2-carbaldehyde

(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-2-carbaldehyde (PubChem CID 174916600) has the molecular formula C8H14O7 and a molecular weight of 222.19 g/mol. Its IUPAC name is (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-2-carbaldehyde.

Molecular Properties

Compound Name(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-2-carbaldehyde
PubChem CID174916600
Molecular FormulaC8H14O7
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Name(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-2-carbaldehyde
SMILESCOC1(C=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H14O7/c1-14-8(3-10)7(13)6(12)5(11)4(2-9)15-8/h3-7,9,11-13H,2H2,1H3/t4-,5-,6+,7+,8?/m1/s1
InChIKeyWDPDMHPFQGFZNG-WZPXOXCRSA-N
XLogP-3.00
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 5-3.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbaldehyde
CID 56619210
disodium;hydride;(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbaldehyde
CID 174930244
(5S)-6-(hydroxymethyl)-2,2-dimethyloxane-3,4,5-triol
CID 163493374
[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate
CID 67642671
2-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetaldehyde
CID 146188927
N-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]formamide
CID 141001854
(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxy-N-prop-2-enyloxane-2-carboxamide
CID 67379981
(2S,4S,5S)-6-(hydroxymethyl)-2-methyloxane-2,3,4,5-tetrol
CID 118591755
(3R,4S,5S,6R)-2-ethoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
CID 121362213
(3R,4S,5S,6R)-2,2-diamino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171922004
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4,5-tetrol
CID 57317456
6-(hydroxymethyl)-2-methyloxane-2,3,4,5-tetrol;methane
CID 162165595

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-2-carbaldehyde?
The IUPAC name of (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-2-carbaldehyde (CID 174916600) is (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-2-carbaldehyde.
What is the SMILES notation for (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-2-carbaldehyde?
The canonical SMILES for (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-2-carbaldehyde is COC1(C=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-2-carbaldehyde?
The InChIKey is WDPDMHPFQGFZNG-WZPXOXCRSA-N. The full InChI is InChI=1S/C8H14O7/c1-14-8(3-10)7(13)6(12)5(11)4(2-9)15-8/h3-7,9,11-13H,2H2,1H3/t4-,5-,6+,7+,8?/m1/s1.
What are the key properties of (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-2-carbaldehyde?
(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-2-carbaldehyde has a molecular weight of 222.19 g/mol, XLogP of -3.00, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-2-carbaldehyde is sourced from PubChem (CID 174916600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).