(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-sulfanylphenyl]phenyl]phenoxy]acetate

C61H76O9S — CID 88896616

IUPAC(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-sulfanylphenyl]phenyl]phenoxy]acetate
SMILESCc1cc(-c2cc(-c3cc(S)cc(C)c3OCC(=O)OC3(C)C4CC5CC(C4)CC3C5)cc(C)c2OCC(=O)OC2(C)C3CC4CC(C3)CC2C4)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C61H76O9S/c1-32-8-42(9-33(2)56(32)65-29-53(62)68-59(5)44-15-36-12-37(17-44)18-45(59)16-36)51-27-43(10-34(3)57(51)66-30-54(63)69-60(6)46-19-38-13-39(21-46)22-47(60)20-38)52-28-50(71)11-35(4)58(52)67-31-55(64)70-61(7)48-23-40-14-41(25-48)26-49(61)24-40/h8-11,27-28,36-41,44-49,71H,12-26,29-31H2,1-7H3
InChIKeyFKFIBTBHABLXBI-UHFFFAOYSA-N
MW985.34 g/mol
LogP12.95
Rot. Bonds14

About (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-sulfanylphenyl]phenyl]phenoxy]acetate

(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-sulfanylphenyl]phenyl]phenoxy]acetate (PubChem CID 88896616) has the molecular formula C61H76O9S and a molecular weight of 985.34 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-sulfanylphenyl]phenyl]phenoxy]acetate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-sulfanylphenyl]phenyl]phenoxy]acetate
PubChem CID88896616
Molecular FormulaC61H76O9S
Molecular Weight985.34 g/mol
Exact Mass984.52
IUPAC Name(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-sulfanylphenyl]phenyl]phenoxy]acetate
SMILESCc1cc(-c2cc(-c3cc(S)cc(C)c3OCC(=O)OC3(C)C4CC5CC(C4)CC3C5)cc(C)c2OCC(=O)OC2(C)C3CC4CC(C3)CC2C4)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C61H76O9S/c1-32-8-42(9-33(2)56(32)65-29-53(62)68-59(5)44-15-36-12-37(17-44)18-45(59)16-36)51-27-43(10-34(3)57(51)66-30-54(63)69-60(6)46-19-38-13-39(21-46)22-47(60)20-38)52-28-50(71)11-35(4)58(52)67-31-55(64)70-61(7)48-23-40-14-41(25-48)26-49(61)24-40/h8-11,27-28,36-41,44-49,71H,12-26,29-31H2,1-7H3
InChIKeyFKFIBTBHABLXBI-UHFFFAOYSA-N
XLogP12.95
TPSA106.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.34
LogP ≤ 512.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-sulfanylphenyl]phenyl]phenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-sulfanylphenyl]phenyl]phenoxy]acetate?
The IUPAC name of (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-sulfanylphenyl]phenyl]phenoxy]acetate (CID 88896616) is (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-sulfanylphenyl]phenyl]phenoxy]acetate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-sulfanylphenyl]phenyl]phenoxy]acetate?
The canonical SMILES for (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-sulfanylphenyl]phenyl]phenoxy]acetate is Cc1cc(-c2cc(-c3cc(S)cc(C)c3OCC(=O)OC3(C)C4CC5CC(C4)CC3C5)cc(C)c2OCC(=O)OC2(C)C3CC4CC(C3)CC2C4)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-sulfanylphenyl]phenyl]phenoxy]acetate?
The InChIKey is FKFIBTBHABLXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H76O9S/c1-32-8-42(9-33(2)56(32)65-29-53(62)68-59(5)44-15-36-12-37(17-44)18-45(59)16-36)51-27-43(10-34(3)57(51)66-30-54(63)69-60(6)46-19-38-13-39(21-46)22-47(60)20-38)52-28-50(71)11-35(4)58(52)67-31-55(64)70-61(7)48-23-40-14-41(25-48)26-49(61)24-40/h8-11,27-28,36-41,44-49,71H,12-26,29-31H2,1-7H3.
What are the key properties of (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-sulfanylphenyl]phenyl]phenoxy]acetate?
(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-sulfanylphenyl]phenyl]phenoxy]acetate has a molecular weight of 985.34 g/mol, XLogP of 12.95, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-[3-methyl-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-5-sulfanylphenyl]phenyl]phenoxy]acetate is sourced from PubChem (CID 88896616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).