4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate

C47H53O7S+ — CID 131747243

IUPAC4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate
SMILESCOc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1C(CC(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C47H53O7S/c1-46(31-16-27-14-28(18-31)19-32(46)17-27)53-43(48)25-39(45(50)52-26-44(49)54-47(2)33-20-29-15-30(22-33)23-34(47)21-29)38-24-35(12-13-40(38)51-3)55-41-10-6-4-8-36(41)37-9-5-7-11-42(37)55/h4-13,24,27-34,39H,14-23,25-26H2,1-3H3/q+1
InChIKeyNKYZCMARIDFISO-UHFFFAOYSA-N
MW762.00 g/mol
LogP10.27
Rot. Bonds10

About 4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate

4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate (PubChem CID 131747243) has the molecular formula C47H53O7S+ and a molecular weight of 762.00 g/mol. Its IUPAC name is 4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate.

Molecular Properties

Compound Name4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate
PubChem CID131747243
Molecular FormulaC47H53O7S+
Molecular Weight762.00 g/mol
Exact Mass761.35
IUPAC Name4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate
SMILESCOc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1C(CC(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C47H53O7S/c1-46(31-16-27-14-28(18-31)19-32(46)17-27)53-43(48)25-39(45(50)52-26-44(49)54-47(2)33-20-29-15-30(22-33)23-34(47)21-29)38-24-35(12-13-40(38)51-3)55-41-10-6-4-8-36(41)37-9-5-7-11-42(37)55/h4-13,24,27-34,39H,14-23,25-26H2,1-3H3/q+1
InChIKeyNKYZCMARIDFISO-UHFFFAOYSA-N
XLogP10.27
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.00
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate?
The IUPAC name of 4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate (CID 131747243) is 4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate.
What is the SMILES notation for 4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate?
The canonical SMILES for 4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate is COc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1C(CC(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of 4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate?
The InChIKey is NKYZCMARIDFISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53O7S/c1-46(31-16-27-14-28(18-31)19-32(46)17-27)53-43(48)25-39(45(50)52-26-44(49)54-47(2)33-20-29-15-30(22-33)23-34(47)21-29)38-24-35(12-13-40(38)51-3)55-41-10-6-4-8-36(41)37-9-5-7-11-42(37)55/h4-13,24,27-34,39H,14-23,25-26H2,1-3H3/q+1.
What are the key properties of 4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate?
4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate has a molecular weight of 762.00 g/mol, XLogP of 10.27, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate is sourced from PubChem (CID 131747243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).