(1S,4S,5R,6R)-4,5,6-trihydroxycyclohex-2-ene-1-carboxylic acid

C7H10O5 — CID 50922855

IUPAC(1S,4S,5R,6R)-4,5,6-trihydroxycyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1C=C[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H10O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-6,8-10H,(H,11,12)/t3-,4-,5+,6+/m0/s1
InChIKeySBJBXBLDRZXEKT-UNTFVMJOSA-N
MW174.15 g/mol
LogP-1.66
Rot. Bonds1

About (1S,4S,5R,6R)-4,5,6-trihydroxycyclohex-2-ene-1-carboxylic acid

(1S,4S,5R,6R)-4,5,6-trihydroxycyclohex-2-ene-1-carboxylic acid (PubChem CID 50922855) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is (1S,4S,5R,6R)-4,5,6-trihydroxycyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R,6R)-4,5,6-trihydroxycyclohex-2-ene-1-carboxylic acid
PubChem CID50922855
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name(1S,4S,5R,6R)-4,5,6-trihydroxycyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1C=C[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H10O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-6,8-10H,(H,11,12)/t3-,4-,5+,6+/m0/s1
InChIKeySBJBXBLDRZXEKT-UNTFVMJOSA-N
XLogP-1.66
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-1.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6R)-4,5,6-trihydroxycyclohex-2-ene-1-carboxylic acid?
The IUPAC name of (1S,4S,5R,6R)-4,5,6-trihydroxycyclohex-2-ene-1-carboxylic acid (CID 50922855) is (1S,4S,5R,6R)-4,5,6-trihydroxycyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for (1S,4S,5R,6R)-4,5,6-trihydroxycyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for (1S,4S,5R,6R)-4,5,6-trihydroxycyclohex-2-ene-1-carboxylic acid is O=C(O)[C@H]1C=C[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,4S,5R,6R)-4,5,6-trihydroxycyclohex-2-ene-1-carboxylic acid?
The InChIKey is SBJBXBLDRZXEKT-UNTFVMJOSA-N. The full InChI is InChI=1S/C7H10O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-6,8-10H,(H,11,12)/t3-,4-,5+,6+/m0/s1.
What are the key properties of (1S,4S,5R,6R)-4,5,6-trihydroxycyclohex-2-ene-1-carboxylic acid?
(1S,4S,5R,6R)-4,5,6-trihydroxycyclohex-2-ene-1-carboxylic acid has a molecular weight of 174.15 g/mol, XLogP of -1.66, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6R)-4,5,6-trihydroxycyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 50922855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).