(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-enamide

C9H17NO7 — CID 87644411

IUPAC(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-enamide
SMILESC=CC(N)=O.O=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O6.C3H5NO/c7-1-3(9)5(11)6(12)4(10)2-8;1-2-3(4)5/h1,3-6,8-12H,2H2;2H,1H2,(H2,4,5)/t3-,4+,5-,6+;/m0./s1
InChIKeyKTSHKBLUWJVTBB-SLTHYHMUSA-N
MW251.23 g/mol
LogP-3.72
Rot. Bonds6

About (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-enamide

(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-enamide (PubChem CID 87644411) has the molecular formula C9H17NO7 and a molecular weight of 251.23 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-enamide.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-enamide
PubChem CID87644411
Molecular FormulaC9H17NO7
Molecular Weight251.23 g/mol
Exact Mass251.10
IUPAC Name(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-enamide
SMILESC=CC(N)=O.O=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O6.C3H5NO/c7-1-3(9)5(11)6(12)4(10)2-8;1-2-3(4)5/h1,3-6,8-12H,2H2;2H,1H2,(H2,4,5)/t3-,4+,5-,6+;/m0./s1
InChIKeyKTSHKBLUWJVTBB-SLTHYHMUSA-N
XLogP-3.72
TPSA161.31 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500251.23
LogP ≤ 5-3.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-enamide
CID 87645224
prop-2-enamide;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87644652
formaldehyde;2,3,4,5,6-pentahydroxyhexanal;urea
CID 175597940
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
2,3,4,5,6-pentahydroxyhexanal;thiourea
CID 174550729
2,3,4,5,6-pentahydroxyhexanal;prop-1-ene
CID 174814472
2-methylprop-2-enamide;(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87645451

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-enamide?
The IUPAC name of (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-enamide (CID 87644411) is (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-enamide.
What is the SMILES notation for (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-enamide?
The canonical SMILES for (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-enamide is C=CC(N)=O.O=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-enamide?
The InChIKey is KTSHKBLUWJVTBB-SLTHYHMUSA-N. The full InChI is InChI=1S/C6H12O6.C3H5NO/c7-1-3(9)5(11)6(12)4(10)2-8;1-2-3(4)5/h1,3-6,8-12H,2H2;2H,1H2,(H2,4,5)/t3-,4+,5-,6+;/m0./s1.
What are the key properties of (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-enamide?
(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-enamide has a molecular weight of 251.23 g/mol, XLogP of -3.72, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-enamide is sourced from PubChem (CID 87644411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).