4-tert-butyl-6-(3-tert-butyl-6-carboxy-2-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)sulfanyl-5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid

C24H34O6S — CID 172800413

IUPAC4-tert-butyl-6-(3-tert-butyl-6-carboxy-2-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)sulfanyl-5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(C)(C)C1=C(O)C(C)(SC2(C)C(O)=C(C(C)(C)C)C=CC2C(=O)O)C(C(=O)O)C=C1
InChIInChI=1S/C24H34O6S/c1-21(2,3)13-9-11-15(19(27)28)23(7,17(13)25)31-24(8)16(20(29)30)12-10-14(18(24)26)22(4,5)6/h9-12,15-16,25-26H,1-8H3,(H,27,28)(H,29,30)
InChIKeyQUAOCOJOAZQNQF-UHFFFAOYSA-N
MW450.60 g/mol
LogP5.49
Rot. Bonds4

About 4-tert-butyl-6-(3-tert-butyl-6-carboxy-2-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)sulfanyl-5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid

4-tert-butyl-6-(3-tert-butyl-6-carboxy-2-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)sulfanyl-5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 172800413) has the molecular formula C24H34O6S and a molecular weight of 450.60 g/mol. Its IUPAC name is 4-tert-butyl-6-(3-tert-butyl-6-carboxy-2-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)sulfanyl-5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-6-(3-tert-butyl-6-carboxy-2-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)sulfanyl-5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID172800413
Molecular FormulaC24H34O6S
Molecular Weight450.60 g/mol
Exact Mass450.21
IUPAC Name4-tert-butyl-6-(3-tert-butyl-6-carboxy-2-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)sulfanyl-5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(C)(C)C1=C(O)C(C)(SC2(C)C(O)=C(C(C)(C)C)C=CC2C(=O)O)C(C(=O)O)C=C1
InChIInChI=1S/C24H34O6S/c1-21(2,3)13-9-11-15(19(27)28)23(7,17(13)25)31-24(8)16(20(29)30)12-10-14(18(24)26)22(4,5)6/h9-12,15-16,25-26H,1-8H3,(H,27,28)(H,29,30)
InChIKeyQUAOCOJOAZQNQF-UHFFFAOYSA-N
XLogP5.49
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-(3-tert-butyl-6-carboxy-2-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)sulfanyl-5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-6-(3-tert-butyl-6-carboxy-2-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)sulfanyl-5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 172800413) is 4-tert-butyl-6-(3-tert-butyl-6-carboxy-2-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)sulfanyl-5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-6-(3-tert-butyl-6-carboxy-2-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)sulfanyl-5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-6-(3-tert-butyl-6-carboxy-2-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)sulfanyl-5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid is CC(C)(C)C1=C(O)C(C)(SC2(C)C(O)=C(C(C)(C)C)C=CC2C(=O)O)C(C(=O)O)C=C1.
What is the InChIKey of 4-tert-butyl-6-(3-tert-butyl-6-carboxy-2-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)sulfanyl-5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is QUAOCOJOAZQNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O6S/c1-21(2,3)13-9-11-15(19(27)28)23(7,17(13)25)31-24(8)16(20(29)30)12-10-14(18(24)26)22(4,5)6/h9-12,15-16,25-26H,1-8H3,(H,27,28)(H,29,30).
What are the key properties of 4-tert-butyl-6-(3-tert-butyl-6-carboxy-2-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)sulfanyl-5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
4-tert-butyl-6-(3-tert-butyl-6-carboxy-2-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)sulfanyl-5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 450.60 g/mol, XLogP of 5.49, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-(3-tert-butyl-6-carboxy-2-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)sulfanyl-5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 172800413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).