2-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetaldehyde

C8H14O7 — CID 146188927

IUPAC2-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetaldehyde
SMILESO=CCC1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H14O7/c9-2-1-8(14)7(13)6(12)5(11)4(3-10)15-8/h2,4-7,10-14H,1,3H2/t4-,5-,6+,7+,8?/m1/s1
InChIKeyJORAQSUDPIGVBG-WZPXOXCRSA-N
MW222.19 g/mol
LogP-3.26
Rot. Bonds3

About 2-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetaldehyde

2-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetaldehyde (PubChem CID 146188927) has the molecular formula C8H14O7 and a molecular weight of 222.19 g/mol. Its IUPAC name is 2-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetaldehyde
PubChem CID146188927
Molecular FormulaC8H14O7
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Name2-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetaldehyde
SMILESO=CCC1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H14O7/c9-2-1-8(14)7(13)6(12)5(11)4(3-10)15-8/h2,4-7,10-14H,1,3H2/t4-,5-,6+,7+,8?/m1/s1
InChIKeyJORAQSUDPIGVBG-WZPXOXCRSA-N
XLogP-3.26
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 5-3.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 46782101
(2S,3S,4S,5S,6S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71720259
(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbaldehyde
CID 56619210
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol
CID 174522323
(3S,4S,5S,6R)-2-(1-deuterioprop-2-enyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 141178697
(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-2-prop-2-ynyloxane-2,3,4,5-tetrol
CID 141415299
N-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]formamide
CID 141001854
disodium;hydride;(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbaldehyde
CID 174930244
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;cyclohexane-1,2,3,4,5,6-hexol
CID 67600990
(3R,4S,5S,6R)-2-(2-chloro-2-deuterioethyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 141175486
sodium;hydride;(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-(2-phosphanylethyl)oxane-2,3,4,5-tetrol
CID 175032587
(2S,3R,4S,5S,6R)-2-butyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 152616665

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetaldehyde?
The IUPAC name of 2-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetaldehyde (CID 146188927) is 2-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetaldehyde?
The canonical SMILES for 2-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetaldehyde is O=CCC1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetaldehyde?
The InChIKey is JORAQSUDPIGVBG-WZPXOXCRSA-N. The full InChI is InChI=1S/C8H14O7/c9-2-1-8(14)7(13)6(12)5(11)4(3-10)15-8/h2,4-7,10-14H,1,3H2/t4-,5-,6+,7+,8?/m1/s1.
What are the key properties of 2-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetaldehyde?
2-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetaldehyde has a molecular weight of 222.19 g/mol, XLogP of -3.26, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetaldehyde is sourced from PubChem (CID 146188927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).