[(E)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]phosphonic acid

C11H19O7P — CID 155254789

IUPAC[(E)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]phosphonic acid
SMILESCO[C@@H]1O[C@H](/C=C/CP(=O)(O)O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C11H19O7P/c1-11(2)17-8-7(5-4-6-19(12,13)14)16-10(15-3)9(8)18-11/h4-5,7-10H,6H2,1-3H3,(H2,12,13,14)/b5-4+/t7-,8-,9-,10-/m1/s1
InChIKeySRDLDAKSUZDGLB-FUGMZQJXSA-N
MW294.24 g/mol
LogP0.61
Rot. Bonds4

About [(E)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]phosphonic acid

[(E)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]phosphonic acid (PubChem CID 155254789) has the molecular formula C11H19O7P and a molecular weight of 294.24 g/mol. Its IUPAC name is [(E)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]phosphonic acid
PubChem CID155254789
Molecular FormulaC11H19O7P
Molecular Weight294.24 g/mol
Exact Mass294.09
IUPAC Name[(E)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]phosphonic acid
SMILESCO[C@@H]1O[C@H](/C=C/CP(=O)(O)O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C11H19O7P/c1-11(2)17-8-7(5-4-6-19(12,13)14)16-10(15-3)9(8)18-11/h4-5,7-10H,6H2,1-3H3,(H2,12,13,14)/b5-4+/t7-,8-,9-,10-/m1/s1
InChIKeySRDLDAKSUZDGLB-FUGMZQJXSA-N
XLogP0.61
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]phosphonic acid?
The IUPAC name of [(E)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]phosphonic acid (CID 155254789) is [(E)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]phosphonic acid.
What is the SMILES notation for [(E)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]phosphonic acid?
The canonical SMILES for [(E)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]phosphonic acid is CO[C@@H]1O[C@H](/C=C/CP(=O)(O)O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of [(E)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]phosphonic acid?
The InChIKey is SRDLDAKSUZDGLB-FUGMZQJXSA-N. The full InChI is InChI=1S/C11H19O7P/c1-11(2)17-8-7(5-4-6-19(12,13)14)16-10(15-3)9(8)18-11/h4-5,7-10H,6H2,1-3H3,(H2,12,13,14)/b5-4+/t7-,8-,9-,10-/m1/s1.
What are the key properties of [(E)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]phosphonic acid?
[(E)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]phosphonic acid has a molecular weight of 294.24 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]phosphonic acid is sourced from PubChem (CID 155254789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).