N-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]prop-2-enamide

C9H17NO6 — CID 18649787

IUPACN-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H17NO6/c1-2-7(14)10-5(3-11)8(15)9(16)6(13)4-12/h2,5-6,8-9,11-13,15-16H,1,3-4H2,(H,10,14)/t5-,6+,8+,9+/m0/s1
InChIKeyWBVNGCOEQULTAT-HIORRCEOSA-N
MW235.24 g/mol
LogP-3.28
Rot. Bonds7

About N-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]prop-2-enamide

N-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]prop-2-enamide (PubChem CID 18649787) has the molecular formula C9H17NO6 and a molecular weight of 235.24 g/mol. Its IUPAC name is N-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]prop-2-enamide
PubChem CID18649787
Molecular FormulaC9H17NO6
Molecular Weight235.24 g/mol
Exact Mass235.11
IUPAC NameN-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H17NO6/c1-2-7(14)10-5(3-11)8(15)9(16)6(13)4-12/h2,5-6,8-9,11-13,15-16H,1,3-4H2,(H,10,14)/t5-,6+,8+,9+/m0/s1
InChIKeyWBVNGCOEQULTAT-HIORRCEOSA-N
XLogP-3.28
TPSA130.25 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500235.24
LogP ≤ 5-3.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]prop-2-enamide?
The IUPAC name of N-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]prop-2-enamide (CID 18649787) is N-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]prop-2-enamide.
What is the SMILES notation for N-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]prop-2-enamide?
The canonical SMILES for N-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]prop-2-enamide is C=CC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of N-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]prop-2-enamide?
The InChIKey is WBVNGCOEQULTAT-HIORRCEOSA-N. The full InChI is InChI=1S/C9H17NO6/c1-2-7(14)10-5(3-11)8(15)9(16)6(13)4-12/h2,5-6,8-9,11-13,15-16H,1,3-4H2,(H,10,14)/t5-,6+,8+,9+/m0/s1.
What are the key properties of N-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]prop-2-enamide?
N-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]prop-2-enamide has a molecular weight of 235.24 g/mol, XLogP of -3.28, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]prop-2-enamide is sourced from PubChem (CID 18649787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).