(6S)-2-hydroxy-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid

C9H12O4 — CID 67630029

IUPAC(6S)-2-hydroxy-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCOC1=CC(O)=C(C(=O)O)[C@@H](C)C1
InChIInChI=1S/C9H12O4/c1-5-3-6(13-2)4-7(10)8(5)9(11)12/h4-5,10H,3H2,1-2H3,(H,11,12)/t5-/m0/s1
InChIKeyBMYUTFFDITXONC-YFKPBYRVSA-N
MW184.19 g/mol
LogP1.45
Rot. Bonds2

About (6S)-2-hydroxy-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid

(6S)-2-hydroxy-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 67630029) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (6S)-2-hydroxy-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name(6S)-2-hydroxy-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID67630029
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(6S)-2-hydroxy-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCOC1=CC(O)=C(C(=O)O)[C@@H](C)C1
InChIInChI=1S/C9H12O4/c1-5-3-6(13-2)4-7(10)8(5)9(11)12/h4-5,10H,3H2,1-2H3,(H,11,12)/t5-/m0/s1
InChIKeyBMYUTFFDITXONC-YFKPBYRVSA-N
XLogP1.45
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-hydroxy-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of (6S)-2-hydroxy-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid (CID 67630029) is (6S)-2-hydroxy-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for (6S)-2-hydroxy-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for (6S)-2-hydroxy-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid is COC1=CC(O)=C(C(=O)O)[C@@H](C)C1.
What is the InChIKey of (6S)-2-hydroxy-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is BMYUTFFDITXONC-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H12O4/c1-5-3-6(13-2)4-7(10)8(5)9(11)12/h4-5,10H,3H2,1-2H3,(H,11,12)/t5-/m0/s1.
What are the key properties of (6S)-2-hydroxy-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
(6S)-2-hydroxy-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-hydroxy-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 67630029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).