(2R,3R,4S)-2-(dimethylamino)-3,4,5,6-tetrahydroxyhexanal

C8H17NO5 — CID 143646722

IUPAC(2R,3R,4S)-2-(dimethylamino)-3,4,5,6-tetrahydroxyhexanal
SMILESCN(C)[C@@H](C=O)[C@@H](O)[C@H](O)C(O)CO
InChIInChI=1S/C8H17NO5/c1-9(2)5(3-10)7(13)8(14)6(12)4-11/h3,5-8,11-14H,4H2,1-2H3/t5-,6?,7+,8+/m0/s1
InChIKeyXGTOSDKCLWLMAC-KTGGKTQHSA-N
MW207.23 g/mol
LogP-2.81
Rot. Bonds6

About (2R,3R,4S)-2-(dimethylamino)-3,4,5,6-tetrahydroxyhexanal

(2R,3R,4S)-2-(dimethylamino)-3,4,5,6-tetrahydroxyhexanal (PubChem CID 143646722) has the molecular formula C8H17NO5 and a molecular weight of 207.23 g/mol. Its IUPAC name is (2R,3R,4S)-2-(dimethylamino)-3,4,5,6-tetrahydroxyhexanal.

Molecular Properties

Compound Name(2R,3R,4S)-2-(dimethylamino)-3,4,5,6-tetrahydroxyhexanal
PubChem CID143646722
Molecular FormulaC8H17NO5
Molecular Weight207.23 g/mol
Exact Mass207.11
IUPAC Name(2R,3R,4S)-2-(dimethylamino)-3,4,5,6-tetrahydroxyhexanal
SMILESCN(C)[C@@H](C=O)[C@@H](O)[C@H](O)C(O)CO
InChIInChI=1S/C8H17NO5/c1-9(2)5(3-10)7(13)8(14)6(12)4-11/h3,5-8,11-14H,4H2,1-2H3/t5-,6?,7+,8+/m0/s1
InChIKeyXGTOSDKCLWLMAC-KTGGKTQHSA-N
XLogP-2.81
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 5-2.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-(dimethylamino)-3,4,5,6-tetrahydroxyhexanal?
The IUPAC name of (2R,3R,4S)-2-(dimethylamino)-3,4,5,6-tetrahydroxyhexanal (CID 143646722) is (2R,3R,4S)-2-(dimethylamino)-3,4,5,6-tetrahydroxyhexanal.
What is the SMILES notation for (2R,3R,4S)-2-(dimethylamino)-3,4,5,6-tetrahydroxyhexanal?
The canonical SMILES for (2R,3R,4S)-2-(dimethylamino)-3,4,5,6-tetrahydroxyhexanal is CN(C)[C@@H](C=O)[C@@H](O)[C@H](O)C(O)CO.
What is the InChIKey of (2R,3R,4S)-2-(dimethylamino)-3,4,5,6-tetrahydroxyhexanal?
The InChIKey is XGTOSDKCLWLMAC-KTGGKTQHSA-N. The full InChI is InChI=1S/C8H17NO5/c1-9(2)5(3-10)7(13)8(14)6(12)4-11/h3,5-8,11-14H,4H2,1-2H3/t5-,6?,7+,8+/m0/s1.
What are the key properties of (2R,3R,4S)-2-(dimethylamino)-3,4,5,6-tetrahydroxyhexanal?
(2R,3R,4S)-2-(dimethylamino)-3,4,5,6-tetrahydroxyhexanal has a molecular weight of 207.23 g/mol, XLogP of -2.81, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-(dimethylamino)-3,4,5,6-tetrahydroxyhexanal is sourced from PubChem (CID 143646722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).