(3R,4S,5R)-5-[(1S)-1-carboxy-2,2-difluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate

C10H13F2O14P2- — CID 91928462

IUPAC(3R,4S,5R)-5-[(1S)-1-carboxy-2,2-difluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-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-1/t4-,5-,6+,10-/m1/s1
InChIKeyOHXHNRRSMKIHDJ-XTWHOAMZSA-M
MW457.14 g/mol
LogP-2.55
Rot. Bonds9

About (3R,4S,5R)-5-[(1S)-1-carboxy-2,2-difluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate

(3R,4S,5R)-5-[(1S)-1-carboxy-2,2-difluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate (PubChem CID 91928462) has the molecular formula C10H13F2O14P2- and a molecular weight of 457.14 g/mol. Its IUPAC name is (3R,4S,5R)-5-[(1S)-1-carboxy-2,2-difluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate.

Molecular Properties

Compound Name(3R,4S,5R)-5-[(1S)-1-carboxy-2,2-difluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate
PubChem CID91928462
Molecular FormulaC10H13F2O14P2-
Molecular Weight457.14 g/mol
Exact Mass456.98
IUPAC Name(3R,4S,5R)-5-[(1S)-1-carboxy-2,2-difluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-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-1/t4-,5-,6+,10-/m1/s1
InChIKeyOHXHNRRSMKIHDJ-XTWHOAMZSA-M
XLogP-2.55
TPSA240.41 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.14
LogP ≤ 5-2.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R,4S,5R)-5-[(1S)-1-carboxy-2,2-difluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-O-(1-carboxyvinyl)-3-phosphoshikimic acid
CID 439463
[3R-[3A,4A,5B(S*)]]-5-(1-Carboxy-1-phosphonoethoxy)-4-hydroxy-3-(phosphonooxy)-1-cyclohexene-1-carboxylic acid
CID 5289341
(3R,4S,5R)-5-((1R)-1-Carboxy-1-phosphonoethoxy)-4-hydroxy-3-(phosphonooxy)-1-cyclohexene-1-carboxylic acid
CID 5289271
5-O-(1-carboxylatovinyl)-3-phosphonatoshikimate
CID 14506801
5-(1-Carboxy-1-Phosphonooxy-Ethoxyl)-Shikimate-3-Phosphate
CID 5289376
(3R,4S,5R)-5-[(1R)-1-carboxylato-2,2-difluoro-1-phosphonatooxyethoxy]-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate
CID 44629494
sodium (3R,4S,5R)-5-[(1S)-1-carboxy-2-fluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate
CID 53317223
5-Enolpyruvoylshikimate-3-phosphate
CID 82
trisodium;(3R,4S,5R)-5-(1-carboxylatoethenoxy)-4-hydroxy-3-[hydroxy(oxido)phosphoryl]oxycyclohexene-1-carboxylate
CID 44281708
sodium (3R,4S,5R)-5-[(1S)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate
CID 53318522
sodium (3R,4S,5R)-5-[(1S)-1-carboxy-2,2-difluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate
CID 53322470
sodium (3R,4S,5R)-5-[(1S)-1-carboxy-2,2,2-trifluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate
CID 53326392

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-5-[(1S)-1-carboxy-2,2-difluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate?
The IUPAC name of (3R,4S,5R)-5-[(1S)-1-carboxy-2,2-difluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate (CID 91928462) is (3R,4S,5R)-5-[(1S)-1-carboxy-2,2-difluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate.
What is the SMILES notation for (3R,4S,5R)-5-[(1S)-1-carboxy-2,2-difluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate?
The canonical SMILES for (3R,4S,5R)-5-[(1S)-1-carboxy-2,2-difluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-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-[(1S)-1-carboxy-2,2-difluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate?
The InChIKey is OHXHNRRSMKIHDJ-XTWHOAMZSA-M. 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-1/t4-,5-,6+,10-/m1/s1.
What are the key properties of (3R,4S,5R)-5-[(1S)-1-carboxy-2,2-difluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate?
(3R,4S,5R)-5-[(1S)-1-carboxy-2,2-difluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate has a molecular weight of 457.14 g/mol, XLogP of -2.55, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-5-[(1S)-1-carboxy-2,2-difluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate is sourced from PubChem (CID 91928462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).