10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]decanoic acid

C28H32O7S3 — CID 175847082

IUPAC10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]decanoic acid
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCC(Oc2ccc(-c3cc(=S)ss3)cc2)C(=O)O)=C(C)C1=O
InChIInChI=1S/C28H32O7S3/c1-17-20(25(30)27(34-3)26(33-2)24(17)29)10-8-6-4-5-7-9-11-21(28(31)32)35-19-14-12-18(13-15-19)22-16-23(36)38-37-22/h12-16,21H,4-11H2,1-3H3,(H,31,32)
InChIKeyRNRSATIFSBHIKL-UHFFFAOYSA-N
MW576.76 g/mol
LogP7.13
Rot. Bonds15

About 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]decanoic acid

10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]decanoic acid (PubChem CID 175847082) has the molecular formula C28H32O7S3 and a molecular weight of 576.76 g/mol. Its IUPAC name is 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]decanoic acid.

Molecular Properties

Compound Name10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]decanoic acid
PubChem CID175847082
Molecular FormulaC28H32O7S3
Molecular Weight576.76 g/mol
Exact Mass576.13
IUPAC Name10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]decanoic acid
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCC(Oc2ccc(-c3cc(=S)ss3)cc2)C(=O)O)=C(C)C1=O
InChIInChI=1S/C28H32O7S3/c1-17-20(25(30)27(34-3)26(33-2)24(17)29)10-8-6-4-5-7-9-11-21(28(31)32)35-19-14-12-18(13-15-19)22-16-23(36)38-37-22/h12-16,21H,4-11H2,1-3H3,(H,31,32)
InChIKeyRNRSATIFSBHIKL-UHFFFAOYSA-N
XLogP7.13
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.76
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]decanoic acid with MolForge

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Related Compounds

8-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octyl-triphenylphosphanium
CID 59583915
ethyl 6-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]hexanoate
CID 155531720
2-(4-methylphenoxy)-7-[3-(trifluoromethyl)phenoxy]heptanoic acid
CID 19878783
8-(4-chlorophenoxy)-2-(4-methylphenoxy)octanoic acid
CID 19878843
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-phenylbutanoate
CID 42642261
2-(10-aminodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 175924083
6-amino-2-(4-ethoxyphenoxy)hexanoic acid
CID 112745829
6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid
CID 19878772
12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodeca-2,7-diynoic acid
CID 13385982
3-(3-methoxyphenyl)propanoic acid;2-phenoxyundecanoic acid
CID 70199280
10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decyl-triphenylphosphanium;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium
CID 159802411
4-(1-carboxydecoxy)benzoic acid
CID 23304106

Frequently Asked Questions

What is the IUPAC name of 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]decanoic acid?
The IUPAC name of 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]decanoic acid (CID 175847082) is 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]decanoic acid.
What is the SMILES notation for 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]decanoic acid?
The canonical SMILES for 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]decanoic acid is COC1=C(OC)C(=O)C(CCCCCCCCC(Oc2ccc(-c3cc(=S)ss3)cc2)C(=O)O)=C(C)C1=O.
What is the InChIKey of 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]decanoic acid?
The InChIKey is RNRSATIFSBHIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O7S3/c1-17-20(25(30)27(34-3)26(33-2)24(17)29)10-8-6-4-5-7-9-11-21(28(31)32)35-19-14-12-18(13-15-19)22-16-23(36)38-37-22/h12-16,21H,4-11H2,1-3H3,(H,31,32).
What are the key properties of 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]decanoic acid?
10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]decanoic acid has a molecular weight of 576.76 g/mol, XLogP of 7.13, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]decanoic acid is sourced from PubChem (CID 175847082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).