(3R,3aS,6aR)-3-diethoxyphosphoryl-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole

C11H22NO4P — CID 101429409

IUPAC(3R,3aS,6aR)-3-diethoxyphosphoryl-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole
SMILESCCOP(=O)(OCC)[C@@H]1[C@H]2CCC[C@H]2ON1C
InChIInChI=1S/C11H22NO4P/c1-4-14-17(13,15-5-2)11-9-7-6-8-10(9)16-12(11)3/h9-11H,4-8H2,1-3H3/t9-,10+,11+/m0/s1
InChIKeyLHEUEVZDIGLABS-HBNTYKKESA-N
MW263.27 g/mol
LogP2.62
Rot. Bonds5

About (3R,3aS,6aR)-3-diethoxyphosphoryl-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole

(3R,3aS,6aR)-3-diethoxyphosphoryl-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole (PubChem CID 101429409) has the molecular formula C11H22NO4P and a molecular weight of 263.27 g/mol. Its IUPAC name is (3R,3aS,6aR)-3-diethoxyphosphoryl-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole.

Molecular Properties

Compound Name(3R,3aS,6aR)-3-diethoxyphosphoryl-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole
PubChem CID101429409
Molecular FormulaC11H22NO4P
Molecular Weight263.27 g/mol
Exact Mass263.13
IUPAC Name(3R,3aS,6aR)-3-diethoxyphosphoryl-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole
SMILESCCOP(=O)(OCC)[C@@H]1[C@H]2CCC[C@H]2ON1C
InChIInChI=1S/C11H22NO4P/c1-4-14-17(13,15-5-2)11-9-7-6-8-10(9)16-12(11)3/h9-11H,4-8H2,1-3H3/t9-,10+,11+/m0/s1
InChIKeyLHEUEVZDIGLABS-HBNTYKKESA-N
XLogP2.62
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,3aS,6aR)-3-diethoxyphosphoryl-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,3aS,6aR)-3-diethoxyphosphoryl-2-[(1S)-1-phenylethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole
CID 102413285
CID 101403900
CID 101403900
1-diethoxyphosphoryl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 11413916
(2R,6S)-2-diethoxyphosphoryl-6-methylpiperidine
CID 11402086
[(3S,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]methanol
CID 135059999
(2R)-2-diethoxyphosphorylpyrrolidine
CID 10727017
(3S,5R)-3-diethoxyphosphoryl-5-(diethoxyphosphorylmethyl)-2-methyl-1,2-oxazolidine
CID 134998390
(3R,5S)-3-diethoxyphosphoryl-2-methyl-5-phenyl-1,2-oxazolidine
CID 102384469
CID 134963868
CID 134963868
ethyl 2-diethoxyphosphorylpiperidine-1-carboxylate
CID 20676716
(3S,5R)-3-diethoxyphosphoryl-2-methyl-5-(4-methylphenyl)-1,2-oxazolidine
CID 72946419
(2S,3R)-2-diethoxyphosphoryl-3-methyloxirane
CID 163038717

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-3-diethoxyphosphoryl-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole?
The IUPAC name of (3R,3aS,6aR)-3-diethoxyphosphoryl-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole (CID 101429409) is (3R,3aS,6aR)-3-diethoxyphosphoryl-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole.
What is the SMILES notation for (3R,3aS,6aR)-3-diethoxyphosphoryl-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole?
The canonical SMILES for (3R,3aS,6aR)-3-diethoxyphosphoryl-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole is CCOP(=O)(OCC)[C@@H]1[C@H]2CCC[C@H]2ON1C.
What is the InChIKey of (3R,3aS,6aR)-3-diethoxyphosphoryl-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole?
The InChIKey is LHEUEVZDIGLABS-HBNTYKKESA-N. The full InChI is InChI=1S/C11H22NO4P/c1-4-14-17(13,15-5-2)11-9-7-6-8-10(9)16-12(11)3/h9-11H,4-8H2,1-3H3/t9-,10+,11+/m0/s1.
What are the key properties of (3R,3aS,6aR)-3-diethoxyphosphoryl-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole?
(3R,3aS,6aR)-3-diethoxyphosphoryl-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole has a molecular weight of 263.27 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-3-diethoxyphosphoryl-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole is sourced from PubChem (CID 101429409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).