N-[(3S,4R)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide

C8H11NO4 — CID 14609652

IUPACN-[(3S,4R)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide
SMILESCC(=O)NC1=C[C@H](O)[C@H](O)CC1=O
InChIInChI=1S/C8H11NO4/c1-4(10)9-5-2-7(12)8(13)3-6(5)11/h2,7-8,12-13H,3H2,1H3,(H,9,10)/t7-,8+/m0/s1
InChIKeyIXJGDLQDYQZOBH-JGVFFNPUSA-N
MW185.18 g/mol
LogP-1.30
Rot. Bonds1

About N-[(3S,4R)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide

N-[(3S,4R)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide (PubChem CID 14609652) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is N-[(3S,4R)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide
PubChem CID14609652
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC NameN-[(3S,4R)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide
SMILESCC(=O)NC1=C[C@H](O)[C@H](O)CC1=O
InChIInChI=1S/C8H11NO4/c1-4(10)9-5-2-7(12)8(13)3-6(5)11/h2,7-8,12-13H,3H2,1H3,(H,9,10)/t7-,8+/m0/s1
InChIKeyIXJGDLQDYQZOBH-JGVFFNPUSA-N
XLogP-1.30
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

LL-C 10037alpha
CID 125065
N-[(1S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide
CID 130848014
N-[(1R,5R,6R)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide
CID 10965179
N-[(1S,5R,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide
CID 10012588
N-(5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)acetamide
CID 14413086
N-[(5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide
CID 89165950
N-[(3R,4S)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide
CID 10081106
(2E,4E,6E,8E)-N-[(3R,4R)-3,4-dihydroxy-6-oxo-3-[(E)-2-tributylstannylethenyl]cyclohexen-1-yl]deca-2,4,6,8-tetraenamide
CID 10531712
N-(3,4-dihydroxy-6-oxocyclohexen-1-yl)acetamide
CID 14609651
N-(3-hydroxy-6-oxocyclohexen-1-yl)acetamide
CID 14609653
N-[(3R)-3-hydroxy-6-oxocyclohexen-1-yl]acetamide
CID 14609654
N-[(1R,5S,6R)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide
CID 21772003

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide?
The IUPAC name of N-[(3S,4R)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide (CID 14609652) is N-[(3S,4R)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide is CC(=O)NC1=C[C@H](O)[C@H](O)CC1=O.
What is the InChIKey of N-[(3S,4R)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide?
The InChIKey is IXJGDLQDYQZOBH-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H11NO4/c1-4(10)9-5-2-7(12)8(13)3-6(5)11/h2,7-8,12-13H,3H2,1H3,(H,9,10)/t7-,8+/m0/s1.
What are the key properties of N-[(3S,4R)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide?
N-[(3S,4R)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide has a molecular weight of 185.18 g/mol, XLogP of -1.30, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide is sourced from PubChem (CID 14609652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).