(3R,4S,5R)-5-[(1R)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid

C10H16O13P2 — CID 5289271

IUPAC(3R,4S,5R)-5-[(1R)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid
SMILESC[C@](O[C@@H]1CC(C(=O)O)=C[C@@H](OP(=O)(O)O)[C@H]1O)(C(=O)O)P(=O)(O)O
InChIInChI=1S/C10H16O13P2/c1-10(9(14)15,24(16,17)18)22-5-2-4(8(12)13)3-6(7(5)11)23-25(19,20)21/h3,5-7,11H,2H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)(H2,19,20,21)/t5-,6-,7+,10-/m1/s1
InChIKeyHUOJJMMXOWLGJU-QGOVLLJGSA-N
MW406.17 g/mol
LogP-1.40
Rot. Bonds7

About (3R,4S,5R)-5-[(1R)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid

(3R,4S,5R)-5-[(1R)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid (PubChem CID 5289271) has the molecular formula C10H16O13P2 and a molecular weight of 406.17 g/mol. Its IUPAC name is (3R,4S,5R)-5-[(1R)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S,5R)-5-[(1R)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid
PubChem CID5289271
Molecular FormulaC10H16O13P2
Molecular Weight406.17 g/mol
Exact Mass406.01
IUPAC Name(3R,4S,5R)-5-[(1R)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid
SMILESC[C@](O[C@@H]1CC(C(=O)O)=C[C@@H](OP(=O)(O)O)[C@H]1O)(C(=O)O)P(=O)(O)O
InChIInChI=1S/C10H16O13P2/c1-10(9(14)15,24(16,17)18)22-5-2-4(8(12)13)3-6(7(5)11)23-25(19,20)21/h3,5-7,11H,2H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)(H2,19,20,21)/t5-,6-,7+,10-/m1/s1
InChIKeyHUOJJMMXOWLGJU-QGOVLLJGSA-N
XLogP-1.40
TPSA228.35 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.17
LogP ≤ 5-1.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,4S,5R)-5-[(1R)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid with MolForge

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Related Compounds

Shikimate-3-Phosphate
CID 121947
5-O-(1-carboxyvinyl)-3-phosphoshikimic acid
CID 439463
3-Phosphoshikimate
CID 14506806
[3R-[3A,4A,5B(S*)]]-5-(1-Carboxy-1-phosphonoethoxy)-4-hydroxy-3-(phosphonooxy)-1-cyclohexene-1-carboxylic acid
CID 5289341
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
Shikimic acid-3-phosphate
CID 1095
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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-5-[(1R)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4S,5R)-5-[(1R)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid (CID 5289271) is (3R,4S,5R)-5-[(1R)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4S,5R)-5-[(1R)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4S,5R)-5-[(1R)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid is C[C@](O[C@@H]1CC(C(=O)O)=C[C@@H](OP(=O)(O)O)[C@H]1O)(C(=O)O)P(=O)(O)O.
What is the InChIKey of (3R,4S,5R)-5-[(1R)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid?
The InChIKey is HUOJJMMXOWLGJU-QGOVLLJGSA-N. The full InChI is InChI=1S/C10H16O13P2/c1-10(9(14)15,24(16,17)18)22-5-2-4(8(12)13)3-6(7(5)11)23-25(19,20)21/h3,5-7,11H,2H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)(H2,19,20,21)/t5-,6-,7+,10-/m1/s1.
What are the key properties of (3R,4S,5R)-5-[(1R)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid?
(3R,4S,5R)-5-[(1R)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid has a molecular weight of 406.17 g/mol, XLogP of -1.40, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-5-[(1R)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 5289271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).