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

C8H12O6 — CID 73441655

IUPAC(1R,4R,5R)-1,4,5-trihydroxy-3-(hydroxymethyl)cyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@]1(O)C=C(CO)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C8H12O6/c9-3-4-1-8(14,7(12)13)2-5(10)6(4)11/h1,5-6,9-11,14H,2-3H2,(H,12,13)/t5-,6-,8+/m1/s1
InChIKeyQZOLOUIVSUKSKM-JKMUOGBPSA-N
MW204.18 g/mol
LogP-2.15
Rot. Bonds2

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

(1R,4R,5R)-1,4,5-trihydroxy-3-(hydroxymethyl)cyclohex-2-ene-1-carboxylic acid (PubChem CID 73441655) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is (1R,4R,5R)-1,4,5-trihydroxy-3-(hydroxymethyl)cyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,5R)-1,4,5-trihydroxy-3-(hydroxymethyl)cyclohex-2-ene-1-carboxylic acid
PubChem CID73441655
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name(1R,4R,5R)-1,4,5-trihydroxy-3-(hydroxymethyl)cyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@]1(O)C=C(CO)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C8H12O6/c9-3-4-1-8(14,7(12)13)2-5(10)6(4)11/h1,5-6,9-11,14H,2-3H2,(H,12,13)/t5-,6-,8+/m1/s1
InChIKeyQZOLOUIVSUKSKM-JKMUOGBPSA-N
XLogP-2.15
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-2.15
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-(hydroxymethyl)cyclohex-2-ene-1-carboxylic acid?
The IUPAC name of (1R,4R,5R)-1,4,5-trihydroxy-3-(hydroxymethyl)cyclohex-2-ene-1-carboxylic acid (CID 73441655) is (1R,4R,5R)-1,4,5-trihydroxy-3-(hydroxymethyl)cyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for (1R,4R,5R)-1,4,5-trihydroxy-3-(hydroxymethyl)cyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for (1R,4R,5R)-1,4,5-trihydroxy-3-(hydroxymethyl)cyclohex-2-ene-1-carboxylic acid is O=C(O)[C@]1(O)C=C(CO)[C@@H](O)[C@H](O)C1.
What is the InChIKey of (1R,4R,5R)-1,4,5-trihydroxy-3-(hydroxymethyl)cyclohex-2-ene-1-carboxylic acid?
The InChIKey is QZOLOUIVSUKSKM-JKMUOGBPSA-N. The full InChI is InChI=1S/C8H12O6/c9-3-4-1-8(14,7(12)13)2-5(10)6(4)11/h1,5-6,9-11,14H,2-3H2,(H,12,13)/t5-,6-,8+/m1/s1.
What are the key properties of (1R,4R,5R)-1,4,5-trihydroxy-3-(hydroxymethyl)cyclohex-2-ene-1-carboxylic acid?
(1R,4R,5R)-1,4,5-trihydroxy-3-(hydroxymethyl)cyclohex-2-ene-1-carboxylic acid has a molecular weight of 204.18 g/mol, XLogP of -2.15, 2 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-(hydroxymethyl)cyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 73441655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).