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

C10H16O14P2 — CID 5289376

IUPAC(3R,4S,5R)-5-[(1S)-1-carboxy-1-phosphonooxyethoxy]-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)(OP(=O)(O)O)C(=O)O
InChIInChI=1S/C10H16O14P2/c1-10(9(14)15,24-26(19,20)21)22-5-2-4(8(12)13)3-6(7(5)11)23-25(16,17)18/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
InChIKeyQUQKBSPZUVNKIF-JQCUSGDOSA-N
MW422.17 g/mol
LogP-1.46
Rot. Bonds8

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

(3R,4S,5R)-5-[(1S)-1-carboxy-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid (PubChem CID 5289376) has the molecular formula C10H16O14P2 and a molecular weight of 422.17 g/mol. Its IUPAC name is (3R,4S,5R)-5-[(1S)-1-carboxy-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S,5R)-5-[(1S)-1-carboxy-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid
PubChem CID5289376
Molecular FormulaC10H16O14P2
Molecular Weight422.17 g/mol
Exact Mass422.00
IUPAC Name(3R,4S,5R)-5-[(1S)-1-carboxy-1-phosphonooxyethoxy]-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)(OP(=O)(O)O)C(=O)O
InChIInChI=1S/C10H16O14P2/c1-10(9(14)15,24-26(19,20)21)22-5-2-4(8(12)13)3-6(7(5)11)23-25(16,17)18/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
InChIKeyQUQKBSPZUVNKIF-JQCUSGDOSA-N
XLogP-1.46
TPSA237.58 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.17
LogP ≤ 5-1.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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-[(1S)-1-carboxy-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4S,5R)-5-[(1S)-1-carboxy-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid (CID 5289376) is (3R,4S,5R)-5-[(1S)-1-carboxy-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4S,5R)-5-[(1S)-1-carboxy-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4S,5R)-5-[(1S)-1-carboxy-1-phosphonooxyethoxy]-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)(OP(=O)(O)O)C(=O)O.
What is the InChIKey of (3R,4S,5R)-5-[(1S)-1-carboxy-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid?
The InChIKey is QUQKBSPZUVNKIF-JQCUSGDOSA-N. The full InChI is InChI=1S/C10H16O14P2/c1-10(9(14)15,24-26(19,20)21)22-5-2-4(8(12)13)3-6(7(5)11)23-25(16,17)18/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-[(1S)-1-carboxy-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid?
(3R,4S,5R)-5-[(1S)-1-carboxy-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid has a molecular weight of 422.17 g/mol, XLogP of -1.46, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-5-[(1S)-1-carboxy-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 5289376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).