(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;prop-2-enamide

C9H17NO7 — CID 87643874

IUPAC(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;prop-2-enamide
SMILESC=CC(N)=O.O=C(CO)[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/h3,5-9,11-12H,1-2H2;2H,1H2,(H2,4,5)/t3-,5+,6-;/m1./s1
InChIKeyKNWXCPWPGFRYPR-HQYKLODKSA-N
MW251.23 g/mol
LogP-3.72
Rot. Bonds6

About (3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;prop-2-enamide

(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;prop-2-enamide (PubChem CID 87643874) has the molecular formula C9H17NO7 and a molecular weight of 251.23 g/mol. Its IUPAC name is (3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;prop-2-enamide.

Molecular Properties

Compound Name(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;prop-2-enamide
PubChem CID87643874
Molecular FormulaC9H17NO7
Molecular Weight251.23 g/mol
Exact Mass251.10
IUPAC Name(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;prop-2-enamide
SMILESC=CC(N)=O.O=C(CO)[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/h3,5-9,11-12H,1-2H2;2H,1H2,(H2,4,5)/t3-,5+,6-;/m1./s1
InChIKeyKNWXCPWPGFRYPR-HQYKLODKSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

carbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174808782
guanidine;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87184988
1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869
(3S,4R,5R)-1,3,4,5,6-pentahydroxy(2,5-13C2)hexan-2-one
CID 131873541
iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)
CID 157392156
azane;1,3,4,5,6-pentahydroxyhexan-2-one
CID 22315777
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87261503
(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;propane-1,2,3-triol;prop-1-ene
CID 137407803
(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-enamide
CID 87645224
(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-enamide
CID 87644411
bis(2,3,4,5,6-pentahydroxyhexanal);1,3,4,5,6-pentahydroxyhexan-2-one
CID 174367583
prop-2-enamide;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87644652

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;prop-2-enamide?
The IUPAC name of (3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;prop-2-enamide (CID 87643874) is (3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;prop-2-enamide.
What is the SMILES notation for (3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;prop-2-enamide?
The canonical SMILES for (3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;prop-2-enamide is C=CC(N)=O.O=C(CO)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;prop-2-enamide?
The InChIKey is KNWXCPWPGFRYPR-HQYKLODKSA-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/h3,5-9,11-12H,1-2H2;2H,1H2,(H2,4,5)/t3-,5+,6-;/m1./s1.
What are the key properties of (3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;prop-2-enamide?
(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;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 (3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;prop-2-enamide is sourced from PubChem (CID 87643874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).