bis[4-(1,4-oxathian-4-ium-4-yl)phenyl] 2-(2,2-dimethylpropyl)-2,3,3,7-tetramethyloctanedioate

C37H54O6S2+2 — CID 163952108

IUPACbis[4-(1,4-oxathian-4-ium-4-yl)phenyl] 2-(2,2-dimethylpropyl)-2,3,3,7-tetramethyloctanedioate
SMILESCC(CCCC(C)(C)C(C)(CC(C)(C)C)C(=O)Oc1ccc([S+]2CCOCC2)cc1)C(=O)Oc1ccc([S+]2CCOCC2)cc1
InChIInChI=1S/C37H54O6S2/c1-28(33(38)42-29-10-14-31(15-11-29)44-23-19-40-20-24-44)9-8-18-36(5,6)37(7,27-35(2,3)4)34(39)43-30-12-16-32(17-13-30)45-25-21-41-22-26-45/h10-17,28H,8-9,18-27H2,1-7H3/q+2
InChIKeySAFMZNHQAUNXIX-UHFFFAOYSA-N
MW658.97 g/mol
LogP7.49
Rot. Bonds12

About bis[4-(1,4-oxathian-4-ium-4-yl)phenyl] 2-(2,2-dimethylpropyl)-2,3,3,7-tetramethyloctanedioate

bis[4-(1,4-oxathian-4-ium-4-yl)phenyl] 2-(2,2-dimethylpropyl)-2,3,3,7-tetramethyloctanedioate (PubChem CID 163952108) has the molecular formula C37H54O6S2+2 and a molecular weight of 658.97 g/mol. Its IUPAC name is bis[4-(1,4-oxathian-4-ium-4-yl)phenyl] 2-(2,2-dimethylpropyl)-2,3,3,7-tetramethyloctanedioate.

Molecular Properties

Compound Namebis[4-(1,4-oxathian-4-ium-4-yl)phenyl] 2-(2,2-dimethylpropyl)-2,3,3,7-tetramethyloctanedioate
PubChem CID163952108
Molecular FormulaC37H54O6S2+2
Molecular Weight658.97 g/mol
Exact Mass658.34
IUPAC Namebis[4-(1,4-oxathian-4-ium-4-yl)phenyl] 2-(2,2-dimethylpropyl)-2,3,3,7-tetramethyloctanedioate
SMILESCC(CCCC(C)(C)C(C)(CC(C)(C)C)C(=O)Oc1ccc([S+]2CCOCC2)cc1)C(=O)Oc1ccc([S+]2CCOCC2)cc1
InChIInChI=1S/C37H54O6S2/c1-28(33(38)42-29-10-14-31(15-11-29)44-23-19-40-20-24-44)9-8-18-36(5,6)37(7,27-35(2,3)4)34(39)43-30-12-16-32(17-13-30)45-25-21-41-22-26-45/h10-17,28H,8-9,18-27H2,1-7H3/q+2
InChIKeySAFMZNHQAUNXIX-UHFFFAOYSA-N
XLogP7.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.97
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(1,4-oxathian-4-ium-4-yl)phenyl] 2,2-dimethylbutanoate
CID 140775113
(4-methoxyphenyl) 2-methylhexanoate
CID 174280566
4-(2-methyldecanoyloxy)benzoic acid
CID 19889091
(4-carbamoylphenyl) 2-methyloctanoate
CID 175295976
(4-phenylphenyl) 2-methyloctanoate
CID 20667906
[4-(thiiran-1-ium-1-yl)phenyl] acetate
CID 145097205
(4-hydroxyphenyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123932868
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl] 2-methylpentanoate
CID 145094437
[3-methyl-5-(2-methylhexanoyloxy)phenyl] 2-methylhexanoate
CID 177246707
2-acetamido-3-[4-(2,2,4,4-tetramethylpentanoyloxy)phenyl]propanoic acid
CID 67949353
(4-methylphenyl) 2,2,3-trimethylbutanoate
CID 143509662

Frequently Asked Questions

What is the IUPAC name of bis[4-(1,4-oxathian-4-ium-4-yl)phenyl] 2-(2,2-dimethylpropyl)-2,3,3,7-tetramethyloctanedioate?
The IUPAC name of bis[4-(1,4-oxathian-4-ium-4-yl)phenyl] 2-(2,2-dimethylpropyl)-2,3,3,7-tetramethyloctanedioate (CID 163952108) is bis[4-(1,4-oxathian-4-ium-4-yl)phenyl] 2-(2,2-dimethylpropyl)-2,3,3,7-tetramethyloctanedioate.
What is the SMILES notation for bis[4-(1,4-oxathian-4-ium-4-yl)phenyl] 2-(2,2-dimethylpropyl)-2,3,3,7-tetramethyloctanedioate?
The canonical SMILES for bis[4-(1,4-oxathian-4-ium-4-yl)phenyl] 2-(2,2-dimethylpropyl)-2,3,3,7-tetramethyloctanedioate is CC(CCCC(C)(C)C(C)(CC(C)(C)C)C(=O)Oc1ccc([S+]2CCOCC2)cc1)C(=O)Oc1ccc([S+]2CCOCC2)cc1.
What is the InChIKey of bis[4-(1,4-oxathian-4-ium-4-yl)phenyl] 2-(2,2-dimethylpropyl)-2,3,3,7-tetramethyloctanedioate?
The InChIKey is SAFMZNHQAUNXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54O6S2/c1-28(33(38)42-29-10-14-31(15-11-29)44-23-19-40-20-24-44)9-8-18-36(5,6)37(7,27-35(2,3)4)34(39)43-30-12-16-32(17-13-30)45-25-21-41-22-26-45/h10-17,28H,8-9,18-27H2,1-7H3/q+2.
What are the key properties of bis[4-(1,4-oxathian-4-ium-4-yl)phenyl] 2-(2,2-dimethylpropyl)-2,3,3,7-tetramethyloctanedioate?
bis[4-(1,4-oxathian-4-ium-4-yl)phenyl] 2-(2,2-dimethylpropyl)-2,3,3,7-tetramethyloctanedioate has a molecular weight of 658.97 g/mol, XLogP of 7.49, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(1,4-oxathian-4-ium-4-yl)phenyl] 2-(2,2-dimethylpropyl)-2,3,3,7-tetramethyloctanedioate is sourced from PubChem (CID 163952108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).