3,4,6,7a-tetramethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole;3-[dimethylphosphoryl(methyl)amino]-2,4,6-trimethyloxan-4-ol

C21H43N2O5P — CID 159408769

IUPAC3,4,6,7a-tetramethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole;3-[dimethylphosphoryl(methyl)amino]-2,4,6-trimethyloxan-4-ol
SMILESCC1CC(C)(O)C(N(C)P(C)(C)=O)C(C)O1.CC1CC2(C)OCN(C)C2C(C)O1
InChIInChI=1S/C11H24NO3P.C10H19NO2/c1-8-7-11(3,13)10(9(2)15-8)12(4)16(5,6)14;1-7-5-10(3)9(8(2)13-7)11(4)6-12-10/h8-10,13H,7H2,1-6H3;7-9H,5-6H2,1-4H3
InChIKeyLOHODORLNXZIPT-UHFFFAOYSA-N
MW434.56 g/mol
LogP3.00
Rot. Bonds2

About 3,4,6,7a-tetramethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole;3-[dimethylphosphoryl(methyl)amino]-2,4,6-trimethyloxan-4-ol

3,4,6,7a-tetramethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole;3-[dimethylphosphoryl(methyl)amino]-2,4,6-trimethyloxan-4-ol (PubChem CID 159408769) has the molecular formula C21H43N2O5P and a molecular weight of 434.56 g/mol. Its IUPAC name is 3,4,6,7a-tetramethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole;3-[dimethylphosphoryl(methyl)amino]-2,4,6-trimethyloxan-4-ol.

Molecular Properties

Compound Name3,4,6,7a-tetramethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole;3-[dimethylphosphoryl(methyl)amino]-2,4,6-trimethyloxan-4-ol
PubChem CID159408769
Molecular FormulaC21H43N2O5P
Molecular Weight434.56 g/mol
Exact Mass434.29
IUPAC Name3,4,6,7a-tetramethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole;3-[dimethylphosphoryl(methyl)amino]-2,4,6-trimethyloxan-4-ol
SMILESCC1CC(C)(O)C(N(C)P(C)(C)=O)C(C)O1.CC1CC2(C)OCN(C)C2C(C)O1
InChIInChI=1S/C11H24NO3P.C10H19NO2/c1-8-7-11(3,13)10(9(2)15-8)12(4)16(5,6)14;1-7-5-10(3)9(8(2)13-7)11(4)6-12-10/h8-10,13H,7H2,1-6H3;7-9H,5-6H2,1-4H3
InChIKeyLOHODORLNXZIPT-UHFFFAOYSA-N
XLogP3.00
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,4,6,7a-tetramethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole;3-[dimethylphosphoryl(methyl)amino]-2,4,6-trimethyloxan-4-ol with MolForge

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Related Compounds

N,4,6,7a-tetramethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazol-3-amine;ethane
CID 143572471
(3aR,4S,7aS)-3,4,7a-trimethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole
CID 70313279
ethane;2,4,6-trimethyloxane-3,4-diol
CID 168899999
3,4-dimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
CID 154329896
(3S,6S)-4-amino-2,4,6-trimethyloxan-3-ol
CID 89339806
5-(hydroxymethyl)-2,3-dimethyloxolan-3-ol
CID 89394802
(2S,3R,4S)-3-(dimethylamino)-2,4-dimethyloxan-4-ol
CID 67573931
8-hydroxy-2,4,8-trimethyl-5-sulfanylidene-2,4-diazabicyclo[4.2.0]octan-3-one
CID 13011277
3-hydroxy-2,5-dimethyloxolane-3-carboxylic acid
CID 130941655
(2S,3S,4R,6S)-4-methoxy-2,3,4,6-tetramethyloxane
CID 89274647
2,5-dimethyl-3-(trifluoromethyl)oxolan-3-ol
CID 130977742
(2,5-dimethyloxolan-3-yl)sulfanyl acetate
CID 178070996

Frequently Asked Questions

What is the IUPAC name of 3,4,6,7a-tetramethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole;3-[dimethylphosphoryl(methyl)amino]-2,4,6-trimethyloxan-4-ol?
The IUPAC name of 3,4,6,7a-tetramethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole;3-[dimethylphosphoryl(methyl)amino]-2,4,6-trimethyloxan-4-ol (CID 159408769) is 3,4,6,7a-tetramethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole;3-[dimethylphosphoryl(methyl)amino]-2,4,6-trimethyloxan-4-ol.
What is the SMILES notation for 3,4,6,7a-tetramethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole;3-[dimethylphosphoryl(methyl)amino]-2,4,6-trimethyloxan-4-ol?
The canonical SMILES for 3,4,6,7a-tetramethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole;3-[dimethylphosphoryl(methyl)amino]-2,4,6-trimethyloxan-4-ol is CC1CC(C)(O)C(N(C)P(C)(C)=O)C(C)O1.CC1CC2(C)OCN(C)C2C(C)O1.
What is the InChIKey of 3,4,6,7a-tetramethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole;3-[dimethylphosphoryl(methyl)amino]-2,4,6-trimethyloxan-4-ol?
The InChIKey is LOHODORLNXZIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24NO3P.C10H19NO2/c1-8-7-11(3,13)10(9(2)15-8)12(4)16(5,6)14;1-7-5-10(3)9(8(2)13-7)11(4)6-12-10/h8-10,13H,7H2,1-6H3;7-9H,5-6H2,1-4H3.
What are the key properties of 3,4,6,7a-tetramethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole;3-[dimethylphosphoryl(methyl)amino]-2,4,6-trimethyloxan-4-ol?
3,4,6,7a-tetramethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole;3-[dimethylphosphoryl(methyl)amino]-2,4,6-trimethyloxan-4-ol has a molecular weight of 434.56 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7a-tetramethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole;3-[dimethylphosphoryl(methyl)amino]-2,4,6-trimethyloxan-4-ol is sourced from PubChem (CID 159408769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).