(3S,4S)-3-(1-carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid

C10H10O6 — CID 54448451

IUPAC(3S,4S)-3-(1-carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
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)/t7-,8-/m0/s1
InChIKeyWTFXTQVDAKGDEY-YUMQZZPRSA-N
MW226.18 g/mol
LogP-0.09
Rot. Bonds4

About (3S,4S)-3-(1-carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid

(3S,4S)-3-(1-carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 54448451) has the molecular formula C10H10O6 and a molecular weight of 226.18 g/mol. Its IUPAC name is (3S,4S)-3-(1-carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-(1-carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
PubChem CID54448451
Molecular FormulaC10H10O6
Molecular Weight226.18 g/mol
Exact Mass226.05
IUPAC Name(3S,4S)-3-(1-carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
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)/t7-,8-/m0/s1
InChIKeyWTFXTQVDAKGDEY-YUMQZZPRSA-N
XLogP-0.09
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (3S,4S)-3-(1-carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of (3S,4S)-3-(1-carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid (CID 54448451) is (3S,4S)-3-(1-carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-(1-carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for (3S,4S)-3-(1-carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid is C=C(O[C@H]1C=C(C(=O)O)C=C[C@@H]1O)C(=O)O.
What is the InChIKey of (3S,4S)-3-(1-carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is WTFXTQVDAKGDEY-YUMQZZPRSA-N. 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)/t7-,8-/m0/s1.
What are the key properties of (3S,4S)-3-(1-carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid?
(3S,4S)-3-(1-carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 226.18 g/mol, XLogP of -0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(1-carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 54448451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).