(2R,3S,4S,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide

C8H15NO7 — CID 18631221

IUPAC(2R,3S,4S,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide
SMILESCC(=O)NC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C8H15NO7/c1-3(11)9-8(16)7(15)6(14)5(13)4(12)2-10/h4-7,10,12-15H,2H2,1H3,(H,9,11,16)/t4-,5+,6+,7-/m1/s1
InChIKeyFRKYZIHMQZATAH-JRTVQGFMSA-N
MW237.21 g/mol
LogP-3.91
Rot. Bonds5

About (2R,3S,4S,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide

(2R,3S,4S,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide (PubChem CID 18631221) has the molecular formula C8H15NO7 and a molecular weight of 237.21 g/mol. Its IUPAC name is (2R,3S,4S,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide
PubChem CID18631221
Molecular FormulaC8H15NO7
Molecular Weight237.21 g/mol
Exact Mass237.08
IUPAC Name(2R,3S,4S,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide
SMILESCC(=O)NC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C8H15NO7/c1-3(11)9-8(16)7(15)6(14)5(13)4(12)2-10/h4-7,10,12-15H,2H2,1H3,(H,9,11,16)/t4-,5+,6+,7-/m1/s1
InChIKeyFRKYZIHMQZATAH-JRTVQGFMSA-N
XLogP-3.91
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500237.21
LogP ≤ 5-3.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,4R,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide;phosphono dihydrogen phosphate
CID 158104006
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-propanoylhexanamide
CID 18658603
(2R,3S,4R,5R)-N-hexanoyl-2,3,4,5,6-pentahydroxyhexanamide
CID 141176640
(2R,3R,4S,5R,6R)-N-[2-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide
CID 102513201
N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]undecanamide
CID 141113312
N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]nonanamide
CID 141113307
N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]heptanamide
CID 141113311
(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 122415477
(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide
CID 14403953
(3S,4R)-N-ethyl-2,3,4,5,6-pentahydroxyhexanamide
CID 138650369
ethane;N-ethyl-2,3,4,5,6-pentahydroxyhexanamide
CID 144926346
3,4,5,6,7-pentahydroxyheptan-2-one;hydrate
CID 174796405

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide?
The IUPAC name of (2R,3S,4S,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide (CID 18631221) is (2R,3S,4S,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide.
What is the SMILES notation for (2R,3S,4S,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide?
The canonical SMILES for (2R,3S,4S,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide is CC(=O)NC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4S,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide?
The InChIKey is FRKYZIHMQZATAH-JRTVQGFMSA-N. The full InChI is InChI=1S/C8H15NO7/c1-3(11)9-8(16)7(15)6(14)5(13)4(12)2-10/h4-7,10,12-15H,2H2,1H3,(H,9,11,16)/t4-,5+,6+,7-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide?
(2R,3S,4S,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide has a molecular weight of 237.21 g/mol, XLogP of -3.91, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide is sourced from PubChem (CID 18631221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).