1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphoryl-2-fluoroethanol

C13H24FO7P — CID 155383256

IUPAC1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphoryl-2-fluoroethanol
SMILESCCOP(=O)(OCC)C(F)C(O)[C@@H]1C[C@H]2OC(C)(C)O[C@H]2O1
InChIInChI=1S/C13H24FO7P/c1-5-17-22(16,18-6-2)11(14)10(15)8-7-9-12(19-8)21-13(3,4)20-9/h8-12,15H,5-7H2,1-4H3/t8-,9+,10?,11?,12+/m0/s1
InChIKeyWNCVHLBHVLRLCD-GSKRZPMYSA-N
MW342.30 g/mol
LogP2.18
Rot. Bonds7

About 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphoryl-2-fluoroethanol

1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphoryl-2-fluoroethanol (PubChem CID 155383256) has the molecular formula C13H24FO7P and a molecular weight of 342.30 g/mol. Its IUPAC name is 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphoryl-2-fluoroethanol.

Molecular Properties

Compound Name1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphoryl-2-fluoroethanol
PubChem CID155383256
Molecular FormulaC13H24FO7P
Molecular Weight342.30 g/mol
Exact Mass342.12
IUPAC Name1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphoryl-2-fluoroethanol
SMILESCCOP(=O)(OCC)C(F)C(O)[C@@H]1C[C@H]2OC(C)(C)O[C@H]2O1
InChIInChI=1S/C13H24FO7P/c1-5-17-22(16,18-6-2)11(14)10(15)8-7-9-12(19-8)21-13(3,4)20-9/h8-12,15H,5-7H2,1-4H3/t8-,9+,10?,11?,12+/m0/s1
InChIKeyWNCVHLBHVLRLCD-GSKRZPMYSA-N
XLogP2.18
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphoryl-2-fluoroethanol?
The IUPAC name of 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphoryl-2-fluoroethanol (CID 155383256) is 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphoryl-2-fluoroethanol.
What is the SMILES notation for 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphoryl-2-fluoroethanol?
The canonical SMILES for 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphoryl-2-fluoroethanol is CCOP(=O)(OCC)C(F)C(O)[C@@H]1C[C@H]2OC(C)(C)O[C@H]2O1.
What is the InChIKey of 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphoryl-2-fluoroethanol?
The InChIKey is WNCVHLBHVLRLCD-GSKRZPMYSA-N. The full InChI is InChI=1S/C13H24FO7P/c1-5-17-22(16,18-6-2)11(14)10(15)8-7-9-12(19-8)21-13(3,4)20-9/h8-12,15H,5-7H2,1-4H3/t8-,9+,10?,11?,12+/m0/s1.
What are the key properties of 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphoryl-2-fluoroethanol?
1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphoryl-2-fluoroethanol has a molecular weight of 342.30 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphoryl-2-fluoroethanol is sourced from PubChem (CID 155383256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).