(1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid

C8H10O4 — CID 21145164

IUPAC(1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=C[C@@H](O)[C@](O)(C(=O)O)C=C1
InChIInChI=1S/C8H10O4/c1-5-2-3-8(12,7(10)11)6(9)4-5/h2-4,6,9,12H,1H3,(H,10,11)/t6-,8+/m1/s1
InChIKeyKWQSYZVAOWYCNP-SVRRBLITSA-N
MW170.16 g/mol
LogP-0.32
Rot. Bonds1

About (1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid

(1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 21145164) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID21145164
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=C[C@@H](O)[C@](O)(C(=O)O)C=C1
InChIInChI=1S/C8H10O4/c1-5-2-3-8(12,7(10)11)6(9)4-5/h2-4,6,9,12H,1H3,(H,10,11)/t6-,8+/m1/s1
InChIKeyKWQSYZVAOWYCNP-SVRRBLITSA-N
XLogP-0.32
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of (1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 21145164) is (1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid is CC1=C[C@@H](O)[C@](O)(C(=O)O)C=C1.
What is the InChIKey of (1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is KWQSYZVAOWYCNP-SVRRBLITSA-N. The full InChI is InChI=1S/C8H10O4/c1-5-2-3-8(12,7(10)11)6(9)4-5/h2-4,6,9,12H,1H3,(H,10,11)/t6-,8+/m1/s1.
What are the key properties of (1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid?
(1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 170.16 g/mol, XLogP of -0.32, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 21145164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).