10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate

C20H32O7S — CID 58726785

IUPAC10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCOS(C)(=O)=O)=C(C)C1=O
InChIInChI=1S/C20H32O7S/c1-15-16(18(22)20(26-3)19(25-2)17(15)21)13-11-9-7-5-6-8-10-12-14-27-28(4,23)24/h5-14H2,1-4H3
InChIKeyIDGJJUXZHBGTBI-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.45
Rot. Bonds14

About 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate

10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate (PubChem CID 58726785) has the molecular formula C20H32O7S and a molecular weight of 416.54 g/mol. Its IUPAC name is 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate.

Molecular Properties

Compound Name10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate
PubChem CID58726785
Molecular FormulaC20H32O7S
Molecular Weight416.54 g/mol
Exact Mass416.19
IUPAC Name10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCOS(C)(=O)=O)=C(C)C1=O
InChIInChI=1S/C20H32O7S/c1-15-16(18(22)20(26-3)19(25-2)17(15)21)13-11-9-7-5-6-8-10-12-14-27-28(4,23)24/h5-14H2,1-4H3
InChIKeyIDGJJUXZHBGTBI-UHFFFAOYSA-N
XLogP3.45
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate?
The IUPAC name of 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate (CID 58726785) is 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate.
What is the SMILES notation for 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate?
The canonical SMILES for 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate is COC1=C(OC)C(=O)C(CCCCCCCCCCOS(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)decyl methanesulfonate?
The InChIKey is IDGJJUXZHBGTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O7S/c1-15-16(18(22)20(26-3)19(25-2)17(15)21)13-11-9-7-5-6-8-10-12-14-27-28(4,23)24/h5-14H2,1-4H3.
What are the key properties of 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate?
10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate has a molecular weight of 416.54 g/mol, XLogP of 3.45, 14 rotatable bonds, 0 hydrogen bond donors, and 7 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)decyl methanesulfonate is sourced from PubChem (CID 58726785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).