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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Related Compounds

[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)-2-(2-oxooxolan-3-yl)acetate
CID 152947158
5-[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;5-(4-methoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 160872936
[4-methoxy-3-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium
CID 166021523
(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[methyl(diphenyl)-λ4-sulfanyl]phenoxy]acetate
CID 147651636
[(3Z,5Z)-4-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-diphenylsulfanium
CID 177088675
1-adamantyl 2-[4-[2-(4-dibenzothiophen-5-ium-5-ylphenyl)cyclopropyl]phenoxy]acetate
CID 163785050
(2-methyl-2-adamantyl) 2-[4-(1-oxidopiperidin-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 163817015
(2-methyl-2-adamantyl) 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 153282769
(2-methyl-2-adamantyl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate
CID 153282788
(2-methyl-2-adamantyl) 2-(anthracen-9-ylmethylsulfanyl)acetate
CID 88949545
(2-methyl-2-adamantyl) 2-methoxyacetate;4-[8,14,20-tris(4-formylphenyl)-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]benzaldehyde
CID 158257064
(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 153282804

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).