1-[(4aR,6R,7aS)-2-[(2-fluoro-6-methylphenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione

C18H18F2NO7P — CID 158961890

IUPAC1-[(4aR,6R,7aS)-2-[(2-fluoro-6-methylphenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione
SMILESCc1cccc(F)c1COP1(=O)OC[C@H]2O[C@@H](N3C=C(F)C(=O)CC3=O)C[C@@H]2O1
InChIInChI=1S/C18H18F2NO7P/c1-10-3-2-4-12(19)11(10)8-25-29(24)26-9-16-15(28-29)6-18(27-16)21-7-13(20)14(22)5-17(21)23/h2-4,7,15-16,18H,5-6,8-9H2,1H3/t15-,16+,18+,29?/m0/s1
InChIKeyGQDRMJIKXDWYTM-YPKWPJIUSA-N
MW429.31 g/mol
LogP2.90
Rot. Bonds4

About 1-[(4aR,6R,7aS)-2-[(2-fluoro-6-methylphenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione

1-[(4aR,6R,7aS)-2-[(2-fluoro-6-methylphenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione (PubChem CID 158961890) has the molecular formula C18H18F2NO7P and a molecular weight of 429.31 g/mol. Its IUPAC name is 1-[(4aR,6R,7aS)-2-[(2-fluoro-6-methylphenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione.

Molecular Properties

Compound Name1-[(4aR,6R,7aS)-2-[(2-fluoro-6-methylphenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione
PubChem CID158961890
Molecular FormulaC18H18F2NO7P
Molecular Weight429.31 g/mol
Exact Mass429.08
IUPAC Name1-[(4aR,6R,7aS)-2-[(2-fluoro-6-methylphenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione
SMILESCc1cccc(F)c1COP1(=O)OC[C@H]2O[C@@H](N3C=C(F)C(=O)CC3=O)C[C@@H]2O1
InChIInChI=1S/C18H18F2NO7P/c1-10-3-2-4-12(19)11(10)8-25-29(24)26-9-16-15(28-29)6-18(27-16)21-7-13(20)14(22)5-17(21)23/h2-4,7,15-16,18H,5-6,8-9H2,1H3/t15-,16+,18+,29?/m0/s1
InChIKeyGQDRMJIKXDWYTM-YPKWPJIUSA-N
XLogP2.90
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-[(4aR,6R,7aS)-2-[(2-fluoro-6-methylphenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7aS)-2-[(2-fluoro-6-methylphenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione?
The IUPAC name of 1-[(4aR,6R,7aS)-2-[(2-fluoro-6-methylphenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione (CID 158961890) is 1-[(4aR,6R,7aS)-2-[(2-fluoro-6-methylphenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione.
What is the SMILES notation for 1-[(4aR,6R,7aS)-2-[(2-fluoro-6-methylphenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione?
The canonical SMILES for 1-[(4aR,6R,7aS)-2-[(2-fluoro-6-methylphenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione is Cc1cccc(F)c1COP1(=O)OC[C@H]2O[C@@H](N3C=C(F)C(=O)CC3=O)C[C@@H]2O1.
What is the InChIKey of 1-[(4aR,6R,7aS)-2-[(2-fluoro-6-methylphenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione?
The InChIKey is GQDRMJIKXDWYTM-YPKWPJIUSA-N. The full InChI is InChI=1S/C18H18F2NO7P/c1-10-3-2-4-12(19)11(10)8-25-29(24)26-9-16-15(28-29)6-18(27-16)21-7-13(20)14(22)5-17(21)23/h2-4,7,15-16,18H,5-6,8-9H2,1H3/t15-,16+,18+,29?/m0/s1.
What are the key properties of 1-[(4aR,6R,7aS)-2-[(2-fluoro-6-methylphenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione?
1-[(4aR,6R,7aS)-2-[(2-fluoro-6-methylphenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione has a molecular weight of 429.31 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R,7aS)-2-[(2-fluoro-6-methylphenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione is sourced from PubChem (CID 158961890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).