N-[(1S,2R,3S,4R,6S)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide

C9H17NO5 — CID 101009658

IUPACN-[(1S,2R,3S,4R,6S)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)C[C@@H]1O
InChIInChI=1S/C9H17NO5/c1-4(12)10-7-6(13)2-5(3-11)8(14)9(7)15/h5-9,11,13-15H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8+,9-/m1/s1
InChIKeyRCLPQSKXNCAYRL-ZTKNNBQKSA-N
MW219.24 g/mol
LogP-2.41
Rot. Bonds2

About N-[(1S,2R,3S,4R,6S)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide

N-[(1S,2R,3S,4R,6S)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide (PubChem CID 101009658) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R,6S)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R,6S)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide
PubChem CID101009658
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC NameN-[(1S,2R,3S,4R,6S)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)C[C@@H]1O
InChIInChI=1S/C9H17NO5/c1-4(12)10-7-6(13)2-5(3-11)8(14)9(7)15/h5-9,11,13-15H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8+,9-/m1/s1
InChIKeyRCLPQSKXNCAYRL-ZTKNNBQKSA-N
XLogP-2.41
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-2.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2R,3R,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]acetamide
CID 92534288
N-[3-[2-[[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxy]propan-2-yl]-2-hydroxy-4,6-bis(hydroxymethyl)cyclohexyl]acetamide
CID 154930003
N-[2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide
CID 21304144
N-[(3R,4R,6S)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 14865842
N-[(2R,3S,4S,6S)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 129406201
(2S,4S,5S,6S)-5-acetamido-4-hydroxy-6-(hydroxymethyl)piperidine-2-carboxylic acid
CID 14805115
N-[(1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetamide
CID 15549518
N-[(2R,5R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 70799397
N-[4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 118494513
N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[[(1R,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]oxan-3-yl]acetamide
CID 10363208
N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R,6S)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide?
The IUPAC name of N-[(1S,2R,3S,4R,6S)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide (CID 101009658) is N-[(1S,2R,3S,4R,6S)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide.
What is the SMILES notation for N-[(1S,2R,3S,4R,6S)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide?
The canonical SMILES for N-[(1S,2R,3S,4R,6S)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide is CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)C[C@@H]1O.
What is the InChIKey of N-[(1S,2R,3S,4R,6S)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide?
The InChIKey is RCLPQSKXNCAYRL-ZTKNNBQKSA-N. The full InChI is InChI=1S/C9H17NO5/c1-4(12)10-7-6(13)2-5(3-11)8(14)9(7)15/h5-9,11,13-15H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8+,9-/m1/s1.
What are the key properties of N-[(1S,2R,3S,4R,6S)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide?
N-[(1S,2R,3S,4R,6S)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide has a molecular weight of 219.24 g/mol, XLogP of -2.41, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R,6S)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide is sourced from PubChem (CID 101009658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).