N-[(3S,4S,5R,6S)-4,5,6,7-tetrahydroxyhept-1-en-3-yl]acetamide

C9H17NO5 — CID 102145500

IUPACN-[(3S,4S,5R,6S)-4,5,6,7-tetrahydroxyhept-1-en-3-yl]acetamide
SMILESC=C[C@H](NC(C)=O)[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C9H17NO5/c1-3-6(10-5(2)12)8(14)9(15)7(13)4-11/h3,6-9,11,13-15H,1,4H2,2H3,(H,10,12)/t6-,7-,8-,9-/m0/s1
InChIKeyDNERTMJRVCZTKV-JBDRJPRFSA-N
MW219.24 g/mol
LogP-2.25
Rot. Bonds6

About N-[(3S,4S,5R,6S)-4,5,6,7-tetrahydroxyhept-1-en-3-yl]acetamide

N-[(3S,4S,5R,6S)-4,5,6,7-tetrahydroxyhept-1-en-3-yl]acetamide (PubChem CID 102145500) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is N-[(3S,4S,5R,6S)-4,5,6,7-tetrahydroxyhept-1-en-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4S,5R,6S)-4,5,6,7-tetrahydroxyhept-1-en-3-yl]acetamide
PubChem CID102145500
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC NameN-[(3S,4S,5R,6S)-4,5,6,7-tetrahydroxyhept-1-en-3-yl]acetamide
SMILESC=C[C@H](NC(C)=O)[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C9H17NO5/c1-3-6(10-5(2)12)8(14)9(15)7(13)4-11/h3,6-9,11,13-15H,1,4H2,2H3,(H,10,12)/t6-,7-,8-,9-/m0/s1
InChIKeyDNERTMJRVCZTKV-JBDRJPRFSA-N
XLogP-2.25
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-2.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enyloxan-3-yl]acetamide
CID 10922813
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyhexan-2-yl]acetamide
CID 6914600
N-[(E,3R,4R,5S,6R)-4,5,6,7-tetrahydroxy-1-nitrohept-1-en-3-yl]acetamide
CID 134894253
[(2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-prop-2-enyloxan-3-yl] acetate
CID 12137464
[(2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-3-hydroxy-6-prop-2-enyloxan-2-yl]methyl acetate
CID 12137465
N-(1,3,4,5,6-pentahydroxyhexan-2-yl)prop-2-enamide
CID 14766062
N-acryloyl-2-amino-2-deoxy-D-glucitol
CID 18649787
N-(3,4,5,6-tetrahydroxyhexan-2-yl)acetamide
CID 21187325
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enyloxan-3-yl]acetamide
CID 58632787
[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-prop-2-enyloxan-3-yl] acetate
CID 70146008
[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-3-hydroxy-6-prop-2-enyloxan-2-yl]methyl acetate
CID 70146832
N-[(2S,3R,4R,5R)-3,4,5,6-tetrahydroxyhexan-2-yl]acetamide
CID 88030866

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S,5R,6S)-4,5,6,7-tetrahydroxyhept-1-en-3-yl]acetamide?
The IUPAC name of N-[(3S,4S,5R,6S)-4,5,6,7-tetrahydroxyhept-1-en-3-yl]acetamide (CID 102145500) is N-[(3S,4S,5R,6S)-4,5,6,7-tetrahydroxyhept-1-en-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4S,5R,6S)-4,5,6,7-tetrahydroxyhept-1-en-3-yl]acetamide?
The canonical SMILES for N-[(3S,4S,5R,6S)-4,5,6,7-tetrahydroxyhept-1-en-3-yl]acetamide is C=C[C@H](NC(C)=O)[C@H](O)[C@@H](O)[C@@H](O)CO.
What is the InChIKey of N-[(3S,4S,5R,6S)-4,5,6,7-tetrahydroxyhept-1-en-3-yl]acetamide?
The InChIKey is DNERTMJRVCZTKV-JBDRJPRFSA-N. The full InChI is InChI=1S/C9H17NO5/c1-3-6(10-5(2)12)8(14)9(15)7(13)4-11/h3,6-9,11,13-15H,1,4H2,2H3,(H,10,12)/t6-,7-,8-,9-/m0/s1.
What are the key properties of N-[(3S,4S,5R,6S)-4,5,6,7-tetrahydroxyhept-1-en-3-yl]acetamide?
N-[(3S,4S,5R,6S)-4,5,6,7-tetrahydroxyhept-1-en-3-yl]acetamide has a molecular weight of 219.24 g/mol, XLogP of -2.25, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S,5R,6S)-4,5,6,7-tetrahydroxyhept-1-en-3-yl]acetamide is sourced from PubChem (CID 102145500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).