N-[(1R,2R,6S)-4-diethoxyphosphoryl-2,6-dihydroxycyclohex-3-en-1-yl]acetamide

C12H22NO6P — CID 101128944

IUPACN-[(1R,2R,6S)-4-diethoxyphosphoryl-2,6-dihydroxycyclohex-3-en-1-yl]acetamide
SMILESCCOP(=O)(OCC)C1=C[C@@H](O)[C@H](NC(C)=O)[C@@H](O)C1
InChIInChI=1S/C12H22NO6P/c1-4-18-20(17,19-5-2)9-6-10(15)12(11(16)7-9)13-8(3)14/h6,10-12,15-16H,4-5,7H2,1-3H3,(H,13,14)/t10-,11+,12+/m1/s1
InChIKeyGZDVBCGVRLAXBL-WOPDTQHZSA-N
MW307.28 g/mol
LogP0.77
Rot. Bonds6

About N-[(1R,2R,6S)-4-diethoxyphosphoryl-2,6-dihydroxycyclohex-3-en-1-yl]acetamide

N-[(1R,2R,6S)-4-diethoxyphosphoryl-2,6-dihydroxycyclohex-3-en-1-yl]acetamide (PubChem CID 101128944) has the molecular formula C12H22NO6P and a molecular weight of 307.28 g/mol. Its IUPAC name is N-[(1R,2R,6S)-4-diethoxyphosphoryl-2,6-dihydroxycyclohex-3-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,6S)-4-diethoxyphosphoryl-2,6-dihydroxycyclohex-3-en-1-yl]acetamide
PubChem CID101128944
Molecular FormulaC12H22NO6P
Molecular Weight307.28 g/mol
Exact Mass307.12
IUPAC NameN-[(1R,2R,6S)-4-diethoxyphosphoryl-2,6-dihydroxycyclohex-3-en-1-yl]acetamide
SMILESCCOP(=O)(OCC)C1=C[C@@H](O)[C@H](NC(C)=O)[C@@H](O)C1
InChIInChI=1S/C12H22NO6P/c1-4-18-20(17,19-5-2)9-6-10(15)12(11(16)7-9)13-8(3)14/h6,10-12,15-16H,4-5,7H2,1-3H3,(H,13,14)/t10-,11+,12+/m1/s1
InChIKeyGZDVBCGVRLAXBL-WOPDTQHZSA-N
XLogP0.77
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2R,6S)-6-azido-4-diethoxyphosphoryl-2-hydroxycyclohex-3-en-1-yl]acetamide
CID 86641300
N-(6-azido-4-diethoxyphosphoryl-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide
CID 140549641
[(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexen-1-yl]phosphonic acid
CID 23643429
N-[(1S,2S,6R)-4-diethoxyphosphoryl-6-prop-2-enoxy-2-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]acetamide
CID 101199564
[(1S,5R,6S)-6-acetamido-5-hydroxy-3-phosphonatocyclohex-3-en-1-yl] phosphate
CID 23419762
ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate
CID 175674417
N-[(1R,2R,6S)-2-hydroxy-4,6-dimethylcyclohex-3-en-1-yl]acetamide
CID 160561740
N-(4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide
CID 91077590
2-[(1R,5R,6R)-6-acetamido-3-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]acetic acid
CID 59076477
sodium;(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate;methane
CID 157076217
1-diethoxyphosphorylcyclopenta-1,3-diene
CID 89073470
2-diethoxyphosphoryl-7-(2-methylprop-1-enyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylic acid
CID 175482320

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,6S)-4-diethoxyphosphoryl-2,6-dihydroxycyclohex-3-en-1-yl]acetamide?
The IUPAC name of N-[(1R,2R,6S)-4-diethoxyphosphoryl-2,6-dihydroxycyclohex-3-en-1-yl]acetamide (CID 101128944) is N-[(1R,2R,6S)-4-diethoxyphosphoryl-2,6-dihydroxycyclohex-3-en-1-yl]acetamide.
What is the SMILES notation for N-[(1R,2R,6S)-4-diethoxyphosphoryl-2,6-dihydroxycyclohex-3-en-1-yl]acetamide?
The canonical SMILES for N-[(1R,2R,6S)-4-diethoxyphosphoryl-2,6-dihydroxycyclohex-3-en-1-yl]acetamide is CCOP(=O)(OCC)C1=C[C@@H](O)[C@H](NC(C)=O)[C@@H](O)C1.
What is the InChIKey of N-[(1R,2R,6S)-4-diethoxyphosphoryl-2,6-dihydroxycyclohex-3-en-1-yl]acetamide?
The InChIKey is GZDVBCGVRLAXBL-WOPDTQHZSA-N. The full InChI is InChI=1S/C12H22NO6P/c1-4-18-20(17,19-5-2)9-6-10(15)12(11(16)7-9)13-8(3)14/h6,10-12,15-16H,4-5,7H2,1-3H3,(H,13,14)/t10-,11+,12+/m1/s1.
What are the key properties of N-[(1R,2R,6S)-4-diethoxyphosphoryl-2,6-dihydroxycyclohex-3-en-1-yl]acetamide?
N-[(1R,2R,6S)-4-diethoxyphosphoryl-2,6-dihydroxycyclohex-3-en-1-yl]acetamide has a molecular weight of 307.28 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,6S)-4-diethoxyphosphoryl-2,6-dihydroxycyclohex-3-en-1-yl]acetamide is sourced from PubChem (CID 101128944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).