adamantan-2-one;3-hydroxypentanedioic acid;(4-hydroxyphenyl)-diphenylsulfanium;2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetic acid;bis(2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl chloride);[4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium;dihydroiodide

C111H130Cl2I2O25S2+2 — CID 162249235

IUPACadamantan-2-one;3-hydroxypentanedioic acid;(4-hydroxyphenyl)-diphenylsulfanium;2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetic acid;bis(2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl chloride);[4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium;dihydroiodide
SMILESI.I.O=C(CC1COC2(OC1=O)C1CC3CC(C1)CC2C3)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(Cl)CC1COC2(OC1=O)C1CC3CC(C1)CC2C3.O=C(Cl)CC1COC2(OC1=O)C1CC3CC(C1)CC2C3.O=C(O)CC(O)CC(=O)O.O=C(O)CC1COC2(OC1=O)C1CC3CC(C1)CC2C3.O=C1C2CC3CC(C2)CC1C3.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H33O5S.C18H14OS.2C15H19ClO4.C15H20O5.C10H14O.C5H8O5.2HI/c34-31(20-24-21-36-33(38-32(24)35)25-16-22-15-23(18-25)19-26(33)17-22)37-27-11-13-30(14-12-27)39(28-7-3-1-4-8-28)29-9-5-2-6-10-29;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;3*16-13(17)6-10-7-19-15(20-14(10)18)11-2-8-1-9(4-11)5-12(15)3-8;11-10-8-2-6-1-7(4-8)5-9(10)3-6;6-3(1-4(7)8)2-5(9)10;;/h1-14,22-26H,15-21H2;1-14H;2*8-12H,1-7H2;8-12H,1-7H2,(H,16,17);6-9H,1-5H2;3,6H,1-2H2,(H,7,8)(H,9,10);2*1H/q+1;;;;;;;;/p+1
InChIKeyLJLLZCCUBXLWRD-UHFFFAOYSA-O
MW2253.08 g/mol
LogP20.22
Rot. Bonds19

About adamantan-2-one;3-hydroxypentanedioic acid;(4-hydroxyphenyl)-diphenylsulfanium;2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetic acid;bis(2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl chloride);[4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium;dihydroiodide

adamantan-2-one;3-hydroxypentanedioic acid;(4-hydroxyphenyl)-diphenylsulfanium;2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetic acid;bis(2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl chloride);[4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium;dihydroiodide (PubChem CID 162249235) has the molecular formula C111H130Cl2I2O25S2+2 and a molecular weight of 2253.08 g/mol. Its IUPAC name is adamantan-2-one;3-hydroxypentanedioic acid;(4-hydroxyphenyl)-diphenylsulfanium;2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetic acid;bis(2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl chloride);[4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium;dihydroiodide.

Molecular Properties

Compound Nameadamantan-2-one;3-hydroxypentanedioic acid;(4-hydroxyphenyl)-diphenylsulfanium;2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetic acid;bis(2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl chloride);[4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium;dihydroiodide
PubChem CID162249235
Molecular FormulaC111H130Cl2I2O25S2+2
Molecular Weight2253.08 g/mol
Exact Mass2250.58
IUPAC Nameadamantan-2-one;3-hydroxypentanedioic acid;(4-hydroxyphenyl)-diphenylsulfanium;2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetic acid;bis(2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl chloride);[4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium;dihydroiodide
SMILESI.I.O=C(CC1COC2(OC1=O)C1CC3CC(C1)CC2C3)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(Cl)CC1COC2(OC1=O)C1CC3CC(C1)CC2C3.O=C(Cl)CC1COC2(OC1=O)C1CC3CC(C1)CC2C3.O=C(O)CC(O)CC(=O)O.O=C(O)CC1COC2(OC1=O)C1CC3CC(C1)CC2C3.O=C1C2CC3CC(C2)CC1C3.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H33O5S.C18H14OS.2C15H19ClO4.C15H20O5.C10H14O.C5H8O5.2HI/c34-31(20-24-21-36-33(38-32(24)35)25-16-22-15-23(18-25)19-26(33)17-22)37-27-11-13-30(14-12-27)39(28-7-3-1-4-8-28)29-9-5-2-6-10-29;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;3*16-13(17)6-10-7-19-15(20-14(10)18)11-2-8-1-9(4-11)5-12(15)3-8;11-10-8-2-6-1-7(4-8)5-9(10)3-6;6-3(1-4(7)8)2-5(9)10;;/h1-14,22-26H,15-21H2;1-14H;2*8-12H,1-7H2;8-12H,1-7H2,(H,16,17);6-9H,1-5H2;3,6H,1-2H2,(H,7,8)(H,9,10);2*1H/q+1;;;;;;;;/p+1
InChIKeyLJLLZCCUBXLWRD-UHFFFAOYSA-O
XLogP20.22
TPSA371.99 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002253.08
LogP ≤ 520.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze adamantan-2-one;3-hydroxypentanedioic acid;(4-hydroxyphenyl)-diphenylsulfanium;2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetic acid;bis(2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl chloride);[4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium;dihydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of adamantan-2-one;3-hydroxypentanedioic acid;(4-hydroxyphenyl)-diphenylsulfanium;2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetic acid;bis(2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl chloride);[4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium;dihydroiodide?
The IUPAC name of adamantan-2-one;3-hydroxypentanedioic acid;(4-hydroxyphenyl)-diphenylsulfanium;2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetic acid;bis(2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl chloride);[4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium;dihydroiodide (CID 162249235) is adamantan-2-one;3-hydroxypentanedioic acid;(4-hydroxyphenyl)-diphenylsulfanium;2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetic acid;bis(2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl chloride);[4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium;dihydroiodide.
What is the SMILES notation for adamantan-2-one;3-hydroxypentanedioic acid;(4-hydroxyphenyl)-diphenylsulfanium;2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetic acid;bis(2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl chloride);[4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium;dihydroiodide?
The canonical SMILES for adamantan-2-one;3-hydroxypentanedioic acid;(4-hydroxyphenyl)-diphenylsulfanium;2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetic acid;bis(2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl chloride);[4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium;dihydroiodide is I.I.O=C(CC1COC2(OC1=O)C1CC3CC(C1)CC2C3)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(Cl)CC1COC2(OC1=O)C1CC3CC(C1)CC2C3.O=C(Cl)CC1COC2(OC1=O)C1CC3CC(C1)CC2C3.O=C(O)CC(O)CC(=O)O.O=C(O)CC1COC2(OC1=O)C1CC3CC(C1)CC2C3.O=C1C2CC3CC(C2)CC1C3.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of adamantan-2-one;3-hydroxypentanedioic acid;(4-hydroxyphenyl)-diphenylsulfanium;2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetic acid;bis(2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl chloride);[4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium;dihydroiodide?
The InChIKey is LJLLZCCUBXLWRD-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H33O5S.C18H14OS.2C15H19ClO4.C15H20O5.C10H14O.C5H8O5.2HI/c34-31(20-24-21-36-33(38-32(24)35)25-16-22-15-23(18-25)19-26(33)17-22)37-27-11-13-30(14-12-27)39(28-7-3-1-4-8-28)29-9-5-2-6-10-29;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;3*16-13(17)6-10-7-19-15(20-14(10)18)11-2-8-1-9(4-11)5-12(15)3-8;11-10-8-2-6-1-7(4-8)5-9(10)3-6;6-3(1-4(7)8)2-5(9)10;;/h1-14,22-26H,15-21H2;1-14H;2*8-12H,1-7H2;8-12H,1-7H2,(H,16,17);6-9H,1-5H2;3,6H,1-2H2,(H,7,8)(H,9,10);2*1H/q+1;;;;;;;;/p+1.
What are the key properties of adamantan-2-one;3-hydroxypentanedioic acid;(4-hydroxyphenyl)-diphenylsulfanium;2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetic acid;bis(2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl chloride);[4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium;dihydroiodide?
adamantan-2-one;3-hydroxypentanedioic acid;(4-hydroxyphenyl)-diphenylsulfanium;2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetic acid;bis(2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl chloride);[4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium;dihydroiodide has a molecular weight of 2253.08 g/mol, XLogP of 20.22, 19 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for adamantan-2-one;3-hydroxypentanedioic acid;(4-hydroxyphenyl)-diphenylsulfanium;2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetic acid;bis(2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl chloride);[4-[2-(4-oxospiro[1,3-dioxane-2,2'-adamantane]-5-yl)acetyl]oxyphenyl]-diphenylsulfanium;dihydroiodide is sourced from PubChem (CID 162249235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).