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

C21H19FNO7P — CID 158636356

IUPAC1-[(4aR,6R,7aS)-2-(naphthalen-1-ylmethoxy)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione
SMILESO=C1CC(=O)N([C@H]2C[C@@H]3OP(=O)(OCc4cccc5ccccc45)OC[C@H]3O2)C=C1F
InChIInChI=1S/C21H19FNO7P/c22-16-10-23(20(25)8-17(16)24)21-9-18-19(29-21)12-28-31(26,30-18)27-11-14-6-3-5-13-4-1-2-7-15(13)14/h1-7,10,18-19,21H,8-9,11-12H2/t18-,19+,21+,31?/m0/s1
InChIKeyIKHMGRVZBLATON-YHGCHCFISA-N
MW447.36 g/mol
LogP3.61
Rot. Bonds4

About 1-[(4aR,6R,7aS)-2-(naphthalen-1-ylmethoxy)-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-(naphthalen-1-ylmethoxy)-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 158636356) has the molecular formula C21H19FNO7P and a molecular weight of 447.36 g/mol. Its IUPAC name is 1-[(4aR,6R,7aS)-2-(naphthalen-1-ylmethoxy)-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-(naphthalen-1-ylmethoxy)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione
PubChem CID158636356
Molecular FormulaC21H19FNO7P
Molecular Weight447.36 g/mol
Exact Mass447.09
IUPAC Name1-[(4aR,6R,7aS)-2-(naphthalen-1-ylmethoxy)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione
SMILESO=C1CC(=O)N([C@H]2C[C@@H]3OP(=O)(OCc4cccc5ccccc45)OC[C@H]3O2)C=C1F
InChIInChI=1S/C21H19FNO7P/c22-16-10-23(20(25)8-17(16)24)21-9-18-19(29-21)12-28-31(26,30-18)27-11-14-6-3-5-13-4-1-2-7-15(13)14/h1-7,10,18-19,21H,8-9,11-12H2/t18-,19+,21+,31?/m0/s1
InChIKeyIKHMGRVZBLATON-YHGCHCFISA-N
XLogP3.61
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 53.61
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7aS)-2-(naphthalen-1-ylmethoxy)-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-(naphthalen-1-ylmethoxy)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione (CID 158636356) is 1-[(4aR,6R,7aS)-2-(naphthalen-1-ylmethoxy)-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-(naphthalen-1-ylmethoxy)-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-(naphthalen-1-ylmethoxy)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione is O=C1CC(=O)N([C@H]2C[C@@H]3OP(=O)(OCc4cccc5ccccc45)OC[C@H]3O2)C=C1F.
What is the InChIKey of 1-[(4aR,6R,7aS)-2-(naphthalen-1-ylmethoxy)-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 IKHMGRVZBLATON-YHGCHCFISA-N. The full InChI is InChI=1S/C21H19FNO7P/c22-16-10-23(20(25)8-17(16)24)21-9-18-19(29-21)12-28-31(26,30-18)27-11-14-6-3-5-13-4-1-2-7-15(13)14/h1-7,10,18-19,21H,8-9,11-12H2/t18-,19+,21+,31?/m0/s1.
What are the key properties of 1-[(4aR,6R,7aS)-2-(naphthalen-1-ylmethoxy)-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-(naphthalen-1-ylmethoxy)-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 447.36 g/mol, XLogP of 3.61, 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-(naphthalen-1-ylmethoxy)-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 158636356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).