(1S,2R,5S,6R)-5,6-dihydroxy-2-methylcyclohex-3-ene-1-carboxylic acid

C8H12O4 — CID 16655648

IUPAC(1S,2R,5S,6R)-5,6-dihydroxy-2-methylcyclohex-3-ene-1-carboxylic acid
SMILESC[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1C(=O)O
InChIInChI=1S/C8H12O4/c1-4-2-3-5(9)7(10)6(4)8(11)12/h2-7,9-10H,1H3,(H,11,12)/t4-,5+,6+,7+/m1/s1
InChIKeyRHXXZFQMAAFQOC-BWBBJGPYSA-N
MW172.18 g/mol
LogP-0.39
Rot. Bonds1

About (1S,2R,5S,6R)-5,6-dihydroxy-2-methylcyclohex-3-ene-1-carboxylic acid

(1S,2R,5S,6R)-5,6-dihydroxy-2-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 16655648) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (1S,2R,5S,6R)-5,6-dihydroxy-2-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,5S,6R)-5,6-dihydroxy-2-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID16655648
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(1S,2R,5S,6R)-5,6-dihydroxy-2-methylcyclohex-3-ene-1-carboxylic acid
SMILESC[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1C(=O)O
InChIInChI=1S/C8H12O4/c1-4-2-3-5(9)7(10)6(4)8(11)12/h2-7,9-10H,1H3,(H,11,12)/t4-,5+,6+,7+/m1/s1
InChIKeyRHXXZFQMAAFQOC-BWBBJGPYSA-N
XLogP-0.39
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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,2R,5S,6R)-5,6-dihydroxy-2-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,2R,5S,6R)-5,6-dihydroxy-2-methylcyclohex-3-ene-1-carboxylic acid (CID 16655648) is (1S,2R,5S,6R)-5,6-dihydroxy-2-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,2R,5S,6R)-5,6-dihydroxy-2-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,2R,5S,6R)-5,6-dihydroxy-2-methylcyclohex-3-ene-1-carboxylic acid is C[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1C(=O)O.
What is the InChIKey of (1S,2R,5S,6R)-5,6-dihydroxy-2-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is RHXXZFQMAAFQOC-BWBBJGPYSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-2-3-5(9)7(10)6(4)8(11)12/h2-7,9-10H,1H3,(H,11,12)/t4-,5+,6+,7+/m1/s1.
What are the key properties of (1S,2R,5S,6R)-5,6-dihydroxy-2-methylcyclohex-3-ene-1-carboxylic acid?
(1S,2R,5S,6R)-5,6-dihydroxy-2-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 172.18 g/mol, XLogP of -0.39, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R)-5,6-dihydroxy-2-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 16655648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).