(3R,4R)-3-(1-carboxylatoethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylate

C10H8O6-2 — CID 5460312

IUPAC(3R,4R)-3-(1-carboxylatoethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylate
SMILESC=C(O[C@@H]1C=C(C(=O)[O-])C=C[C@H]1O)C(=O)[O-]
InChIInChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m1/s1
InChIKeyWTFXTQVDAKGDEY-HTQZYQBOSA-L
MW224.17 g/mol
LogP-2.76
Rot. Bonds4

About (3R,4R)-3-(1-carboxylatoethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylate

(3R,4R)-3-(1-carboxylatoethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylate (PubChem CID 5460312) has the molecular formula C10H8O6-2 and a molecular weight of 224.17 g/mol. Its IUPAC name is (3R,4R)-3-(1-carboxylatoethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Name(3R,4R)-3-(1-carboxylatoethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylate
PubChem CID5460312
Molecular FormulaC10H8O6-2
Molecular Weight224.17 g/mol
Exact Mass224.03
IUPAC Name(3R,4R)-3-(1-carboxylatoethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylate
SMILESC=C(O[C@@H]1C=C(C(=O)[O-])C=C[C@H]1O)C(=O)[O-]
InChIInChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m1/s1
InChIKeyWTFXTQVDAKGDEY-HTQZYQBOSA-L
XLogP-2.76
TPSA109.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 5-2.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(1-carboxylatoethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of (3R,4R)-3-(1-carboxylatoethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylate (CID 5460312) is (3R,4R)-3-(1-carboxylatoethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for (3R,4R)-3-(1-carboxylatoethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for (3R,4R)-3-(1-carboxylatoethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylate is C=C(O[C@@H]1C=C(C(=O)[O-])C=C[C@H]1O)C(=O)[O-].
What is the InChIKey of (3R,4R)-3-(1-carboxylatoethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylate?
The InChIKey is WTFXTQVDAKGDEY-HTQZYQBOSA-L. The full InChI is InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m1/s1.
What are the key properties of (3R,4R)-3-(1-carboxylatoethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylate?
(3R,4R)-3-(1-carboxylatoethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylate has a molecular weight of 224.17 g/mol, XLogP of -2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(1-carboxylatoethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 5460312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).