(1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxyethyl)cyclohex-2-ene-1-carboxylic acid

C9H14O6 — CID 73441656

IUPAC(1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxyethyl)cyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@]1(O)C=C(CCO)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C9H14O6/c10-2-1-5-3-9(15,8(13)14)4-6(11)7(5)12/h3,6-7,10-12,15H,1-2,4H2,(H,13,14)/t6-,7-,9+/m1/s1
InChIKeyHVNZLWXJZRWNGG-BHNWBGBOSA-N
MW218.20 g/mol
LogP-1.76
Rot. Bonds3

About (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxyethyl)cyclohex-2-ene-1-carboxylic acid

(1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxyethyl)cyclohex-2-ene-1-carboxylic acid (PubChem CID 73441656) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxyethyl)cyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxyethyl)cyclohex-2-ene-1-carboxylic acid
PubChem CID73441656
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name(1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxyethyl)cyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@]1(O)C=C(CCO)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C9H14O6/c10-2-1-5-3-9(15,8(13)14)4-6(11)7(5)12/h3,6-7,10-12,15H,1-2,4H2,(H,13,14)/t6-,7-,9+/m1/s1
InChIKeyHVNZLWXJZRWNGG-BHNWBGBOSA-N
XLogP-1.76
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-1.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxyethyl)cyclohex-2-ene-1-carboxylic acid?
The IUPAC name of (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxyethyl)cyclohex-2-ene-1-carboxylic acid (CID 73441656) is (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxyethyl)cyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxyethyl)cyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxyethyl)cyclohex-2-ene-1-carboxylic acid is O=C(O)[C@]1(O)C=C(CCO)[C@@H](O)[C@H](O)C1.
What is the InChIKey of (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxyethyl)cyclohex-2-ene-1-carboxylic acid?
The InChIKey is HVNZLWXJZRWNGG-BHNWBGBOSA-N. The full InChI is InChI=1S/C9H14O6/c10-2-1-5-3-9(15,8(13)14)4-6(11)7(5)12/h3,6-7,10-12,15H,1-2,4H2,(H,13,14)/t6-,7-,9+/m1/s1.
What are the key properties of (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxyethyl)cyclohex-2-ene-1-carboxylic acid?
(1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxyethyl)cyclohex-2-ene-1-carboxylic acid has a molecular weight of 218.20 g/mol, XLogP of -1.76, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxyethyl)cyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 73441656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).