(3R,4S,5R)-5-[(1R)-1-carboxylato-2,2-difluoro-1-phosphonatooxyethoxy]-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate

C10H8F2O14P2-6 — CID 44629494

IUPAC(3R,4S,5R)-5-[(1R)-1-carboxylato-2,2-difluoro-1-phosphonatooxyethoxy]-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate
SMILESO=C([O-])C1=C[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O[C@@](OP(=O)([O-])[O-])(C(=O)[O-])C(F)F)C1
InChIInChI=1S/C10H14F2O14P2/c11-8(12)10(9(16)17,26-28(21,22)23)24-4-1-3(7(14)15)2-5(6(4)13)25-27(18,19)20/h2,4-6,8,13H,1H2,(H,14,15)(H,16,17)(H2,18,19,20)(H2,21,22,23)/p-6/t4-,5-,6+,10+/m1/s1
InChIKeyOHXHNRRSMKIHDJ-VFWNUGQXSA-H
MW452.10 g/mol
LogP-6.42
Rot. Bonds9

About (3R,4S,5R)-5-[(1R)-1-carboxylato-2,2-difluoro-1-phosphonatooxyethoxy]-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate

(3R,4S,5R)-5-[(1R)-1-carboxylato-2,2-difluoro-1-phosphonatooxyethoxy]-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate (PubChem CID 44629494) has the molecular formula C10H8F2O14P2-6 and a molecular weight of 452.10 g/mol. Its IUPAC name is (3R,4S,5R)-5-[(1R)-1-carboxylato-2,2-difluoro-1-phosphonatooxyethoxy]-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate.

Molecular Properties

Compound Name(3R,4S,5R)-5-[(1R)-1-carboxylato-2,2-difluoro-1-phosphonatooxyethoxy]-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate
PubChem CID44629494
Molecular FormulaC10H8F2O14P2-6
Molecular Weight452.10 g/mol
Exact Mass451.94
IUPAC Name(3R,4S,5R)-5-[(1R)-1-carboxylato-2,2-difluoro-1-phosphonatooxyethoxy]-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate
SMILESO=C([O-])C1=C[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O[C@@](OP(=O)([O-])[O-])(C(=O)[O-])C(F)F)C1
InChIInChI=1S/C10H14F2O14P2/c11-8(12)10(9(16)17,26-28(21,22)23)24-4-1-3(7(14)15)2-5(6(4)13)25-27(18,19)20/h2,4-6,8,13H,1H2,(H,14,15)(H,16,17)(H2,18,19,20)(H2,21,22,23)/p-6/t4-,5-,6+,10+/m1/s1
InChIKeyOHXHNRRSMKIHDJ-VFWNUGQXSA-H
XLogP-6.42
TPSA254.56 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.10
LogP ≤ 5-6.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-5-[(1R)-1-carboxylato-2,2-difluoro-1-phosphonatooxyethoxy]-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate?
The IUPAC name of (3R,4S,5R)-5-[(1R)-1-carboxylato-2,2-difluoro-1-phosphonatooxyethoxy]-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate (CID 44629494) is (3R,4S,5R)-5-[(1R)-1-carboxylato-2,2-difluoro-1-phosphonatooxyethoxy]-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate.
What is the SMILES notation for (3R,4S,5R)-5-[(1R)-1-carboxylato-2,2-difluoro-1-phosphonatooxyethoxy]-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate?
The canonical SMILES for (3R,4S,5R)-5-[(1R)-1-carboxylato-2,2-difluoro-1-phosphonatooxyethoxy]-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate is O=C([O-])C1=C[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O[C@@](OP(=O)([O-])[O-])(C(=O)[O-])C(F)F)C1.
What is the InChIKey of (3R,4S,5R)-5-[(1R)-1-carboxylato-2,2-difluoro-1-phosphonatooxyethoxy]-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate?
The InChIKey is OHXHNRRSMKIHDJ-VFWNUGQXSA-H. The full InChI is InChI=1S/C10H14F2O14P2/c11-8(12)10(9(16)17,26-28(21,22)23)24-4-1-3(7(14)15)2-5(6(4)13)25-27(18,19)20/h2,4-6,8,13H,1H2,(H,14,15)(H,16,17)(H2,18,19,20)(H2,21,22,23)/p-6/t4-,5-,6+,10+/m1/s1.
What are the key properties of (3R,4S,5R)-5-[(1R)-1-carboxylato-2,2-difluoro-1-phosphonatooxyethoxy]-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate?
(3R,4S,5R)-5-[(1R)-1-carboxylato-2,2-difluoro-1-phosphonatooxyethoxy]-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate has a molecular weight of 452.10 g/mol, XLogP of -6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-5-[(1R)-1-carboxylato-2,2-difluoro-1-phosphonatooxyethoxy]-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate is sourced from PubChem (CID 44629494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).