(3aR,4R,6S,6aS)-6-(diethoxyphosphorylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

C13H25O7P — CID 11110123

IUPAC(3aR,4R,6S,6aS)-6-(diethoxyphosphorylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCCOP(=O)(C[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21)OCC
InChIInChI=1S/C13H25O7P/c1-6-16-21(14,17-7-2)8-9-10-11(12(15-5)18-9)20-13(3,4)19-10/h9-12H,6-8H2,1-5H3/t9-,10-,11-,12-/m1/s1
InChIKeyNBDYFOXYPMXJQA-DDHJBXDOSA-N
MW324.31 g/mol
LogP2.14
Rot. Bonds7

About (3aR,4R,6S,6aS)-6-(diethoxyphosphorylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

(3aR,4R,6S,6aS)-6-(diethoxyphosphorylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (PubChem CID 11110123) has the molecular formula C13H25O7P and a molecular weight of 324.31 g/mol. Its IUPAC name is (3aR,4R,6S,6aS)-6-(diethoxyphosphorylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,4R,6S,6aS)-6-(diethoxyphosphorylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
PubChem CID11110123
Molecular FormulaC13H25O7P
Molecular Weight324.31 g/mol
Exact Mass324.13
IUPAC Name(3aR,4R,6S,6aS)-6-(diethoxyphosphorylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCCOP(=O)(C[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21)OCC
InChIInChI=1S/C13H25O7P/c1-6-16-21(14,17-7-2)8-9-10-11(12(15-5)18-9)20-13(3,4)19-10/h9-12H,6-8H2,1-5H3/t9-,10-,11-,12-/m1/s1
InChIKeyNBDYFOXYPMXJQA-DDHJBXDOSA-N
XLogP2.14
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aR,4R,6S,6aS)-6-(diethoxyphosphorylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole with MolForge

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Related Compounds

[(3aS,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 12696595
[(3aR,4R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 129137009
(3aS,6R,6aR)-6-(chloromethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 70023469
[(4R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 123304821
ethyl 2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphorylacetate
CID 164998267
[(3aR,6R,6aR)-4-ethoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 45094512
CID 161276143
CID 161276143
sodium 2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl-dioxidophosphanium
CID 101178419
CID 164998265
CID 164998265
(2R,3R,4R,5S)-4-azido-5-(diethoxyphosphorylmethyl)-2-methoxyoxolan-3-ol
CID 11141389
(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl prop-2-enoate
CID 58942936
[(4R,7R,7aS)-6-(aminomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 135018449

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,6aS)-6-(diethoxyphosphorylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The IUPAC name of (3aR,4R,6S,6aS)-6-(diethoxyphosphorylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (CID 11110123) is (3aR,4R,6S,6aS)-6-(diethoxyphosphorylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aR,4R,6S,6aS)-6-(diethoxyphosphorylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The canonical SMILES for (3aR,4R,6S,6aS)-6-(diethoxyphosphorylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is CCOP(=O)(C[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21)OCC.
What is the InChIKey of (3aR,4R,6S,6aS)-6-(diethoxyphosphorylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The InChIKey is NBDYFOXYPMXJQA-DDHJBXDOSA-N. The full InChI is InChI=1S/C13H25O7P/c1-6-16-21(14,17-7-2)8-9-10-11(12(15-5)18-9)20-13(3,4)19-10/h9-12H,6-8H2,1-5H3/t9-,10-,11-,12-/m1/s1.
What are the key properties of (3aR,4R,6S,6aS)-6-(diethoxyphosphorylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
(3aR,4R,6S,6aS)-6-(diethoxyphosphorylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole has a molecular weight of 324.31 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,6aS)-6-(diethoxyphosphorylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is sourced from PubChem (CID 11110123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).