(5S)-4-hydroxy-3,5-dimethoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid

C10H14O5 — CID 134291884

IUPAC(5S)-4-hydroxy-3,5-dimethoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCOC1=C(O)[C@@](C)(OC)CC(C(=O)O)=C1
InChIInChI=1S/C10H14O5/c1-10(15-3)5-6(9(12)13)4-7(14-2)8(10)11/h4,11H,5H2,1-3H3,(H,12,13)/t10-/m0/s1
InChIKeyRISFEVROLYWAGW-JTQLQIEISA-N
MW214.22 g/mol
LogP1.22
Rot. Bonds3

About (5S)-4-hydroxy-3,5-dimethoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid

(5S)-4-hydroxy-3,5-dimethoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 134291884) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (5S)-4-hydroxy-3,5-dimethoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name(5S)-4-hydroxy-3,5-dimethoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID134291884
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(5S)-4-hydroxy-3,5-dimethoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCOC1=C(O)[C@@](C)(OC)CC(C(=O)O)=C1
InChIInChI=1S/C10H14O5/c1-10(15-3)5-6(9(12)13)4-7(14-2)8(10)11/h4,11H,5H2,1-3H3,(H,12,13)/t10-/m0/s1
InChIKeyRISFEVROLYWAGW-JTQLQIEISA-N
XLogP1.22
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-hydroxy-3,5-dimethoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of (5S)-4-hydroxy-3,5-dimethoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid (CID 134291884) is (5S)-4-hydroxy-3,5-dimethoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for (5S)-4-hydroxy-3,5-dimethoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for (5S)-4-hydroxy-3,5-dimethoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid is COC1=C(O)[C@@](C)(OC)CC(C(=O)O)=C1.
What is the InChIKey of (5S)-4-hydroxy-3,5-dimethoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is RISFEVROLYWAGW-JTQLQIEISA-N. The full InChI is InChI=1S/C10H14O5/c1-10(15-3)5-6(9(12)13)4-7(14-2)8(10)11/h4,11H,5H2,1-3H3,(H,12,13)/t10-/m0/s1.
What are the key properties of (5S)-4-hydroxy-3,5-dimethoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
(5S)-4-hydroxy-3,5-dimethoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 214.22 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-hydroxy-3,5-dimethoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 134291884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).