(3-hydroxy-1-adamantyl) 6-[3-tert-butyl-5-[[3-[(2,2-difluoro-2-sulfidooxyperoxyacetyl)oxymethyl]-1-adamantyl]sulfanylmethyl]-2-bicyclo[2.2.1]heptanyl]-5-[3-tert-butyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate

C66H95F2O10S2- — CID 156667029

IUPAC(3-hydroxy-1-adamantyl) 6-[3-tert-butyl-5-[[3-[(2,2-difluoro-2-sulfidooxyperoxyacetyl)oxymethyl]-1-adamantyl]sulfanylmethyl]-2-bicyclo[2.2.1]heptanyl]-5-[3-tert-butyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)C1C2CC(C(=O)OC3(C)C4CC5CC(C4)CC3C5)C(C2)C1C1C2CC(C(=O)OC34CC5CC(CC(O)(C5)C3)C4)C(C2)C1C1C2CC(CSC34CC5CC(CC(COC(=O)C(F)(F)OOO[S-])(C5)C3)C4)C(C2)C1C(C)(C)C
InChIInChI=1S/C66H96F2O10S2/c1-59(2,3)54-41-19-47(49(20-41)56(69)74-61(7)43-11-33-8-34(13-43)14-44(61)12-33)53(54)50-40-17-46(48(18-40)57(70)75-64-25-37-10-38(26-64)24-63(72,23-37)31-64)52(50)51-39-15-42(45(16-39)55(51)60(4,5)6)29-80-65-27-35-9-36(28-65)22-62(21-35,30-65)32-73-58(71)66(67,68)76-77-78-79/h33-55,72,79H,8-32H2,1-7H3/p-1
InChIKeySCEJRDSRTVZVKR-UHFFFAOYSA-M
MW1150.61 g/mol
LogP13.68
Rot. Bonds15

About (3-hydroxy-1-adamantyl) 6-[3-tert-butyl-5-[[3-[(2,2-difluoro-2-sulfidooxyperoxyacetyl)oxymethyl]-1-adamantyl]sulfanylmethyl]-2-bicyclo[2.2.1]heptanyl]-5-[3-tert-butyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate

(3-hydroxy-1-adamantyl) 6-[3-tert-butyl-5-[[3-[(2,2-difluoro-2-sulfidooxyperoxyacetyl)oxymethyl]-1-adamantyl]sulfanylmethyl]-2-bicyclo[2.2.1]heptanyl]-5-[3-tert-butyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 156667029) has the molecular formula C66H95F2O10S2- and a molecular weight of 1150.61 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl) 6-[3-tert-butyl-5-[[3-[(2,2-difluoro-2-sulfidooxyperoxyacetyl)oxymethyl]-1-adamantyl]sulfanylmethyl]-2-bicyclo[2.2.1]heptanyl]-5-[3-tert-butyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl) 6-[3-tert-butyl-5-[[3-[(2,2-difluoro-2-sulfidooxyperoxyacetyl)oxymethyl]-1-adamantyl]sulfanylmethyl]-2-bicyclo[2.2.1]heptanyl]-5-[3-tert-butyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID156667029
Molecular FormulaC66H95F2O10S2-
Molecular Weight1150.61 g/mol
Exact Mass1149.63
IUPAC Name(3-hydroxy-1-adamantyl) 6-[3-tert-butyl-5-[[3-[(2,2-difluoro-2-sulfidooxyperoxyacetyl)oxymethyl]-1-adamantyl]sulfanylmethyl]-2-bicyclo[2.2.1]heptanyl]-5-[3-tert-butyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)C1C2CC(C(=O)OC3(C)C4CC5CC(C4)CC3C5)C(C2)C1C1C2CC(C(=O)OC34CC5CC(CC(O)(C5)C3)C4)C(C2)C1C1C2CC(CSC34CC5CC(CC(COC(=O)C(F)(F)OOO[S-])(C5)C3)C4)C(C2)C1C(C)(C)C
InChIInChI=1S/C66H96F2O10S2/c1-59(2,3)54-41-19-47(49(20-41)56(69)74-61(7)43-11-33-8-34(13-43)14-44(61)12-33)53(54)50-40-17-46(48(18-40)57(70)75-64-25-37-10-38(26-64)24-63(72,23-37)31-64)52(50)51-39-15-42(45(16-39)55(51)60(4,5)6)29-80-65-27-35-9-36(28-65)22-62(21-35,30-65)32-73-58(71)66(67,68)76-77-78-79/h33-55,72,79H,8-32H2,1-7H3/p-1
InChIKeySCEJRDSRTVZVKR-UHFFFAOYSA-M
XLogP13.68
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001150.61
LogP ≤ 513.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze (3-hydroxy-1-adamantyl) 6-[3-tert-butyl-5-[[3-[(2,2-difluoro-2-sulfidooxyperoxyacetyl)oxymethyl]-1-adamantyl]sulfanylmethyl]-2-bicyclo[2.2.1]heptanyl]-5-[3-tert-butyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl) 6-[3-tert-butyl-5-[[3-[(2,2-difluoro-2-sulfidooxyperoxyacetyl)oxymethyl]-1-adamantyl]sulfanylmethyl]-2-bicyclo[2.2.1]heptanyl]-5-[3-tert-butyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (3-hydroxy-1-adamantyl) 6-[3-tert-butyl-5-[[3-[(2,2-difluoro-2-sulfidooxyperoxyacetyl)oxymethyl]-1-adamantyl]sulfanylmethyl]-2-bicyclo[2.2.1]heptanyl]-5-[3-tert-butyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 156667029) is (3-hydroxy-1-adamantyl) 6-[3-tert-butyl-5-[[3-[(2,2-difluoro-2-sulfidooxyperoxyacetyl)oxymethyl]-1-adamantyl]sulfanylmethyl]-2-bicyclo[2.2.1]heptanyl]-5-[3-tert-butyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (3-hydroxy-1-adamantyl) 6-[3-tert-butyl-5-[[3-[(2,2-difluoro-2-sulfidooxyperoxyacetyl)oxymethyl]-1-adamantyl]sulfanylmethyl]-2-bicyclo[2.2.1]heptanyl]-5-[3-tert-butyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (3-hydroxy-1-adamantyl) 6-[3-tert-butyl-5-[[3-[(2,2-difluoro-2-sulfidooxyperoxyacetyl)oxymethyl]-1-adamantyl]sulfanylmethyl]-2-bicyclo[2.2.1]heptanyl]-5-[3-tert-butyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)C1C2CC(C(=O)OC3(C)C4CC5CC(C4)CC3C5)C(C2)C1C1C2CC(C(=O)OC34CC5CC(CC(O)(C5)C3)C4)C(C2)C1C1C2CC(CSC34CC5CC(CC(COC(=O)C(F)(F)OOO[S-])(C5)C3)C4)C(C2)C1C(C)(C)C.
What is the InChIKey of (3-hydroxy-1-adamantyl) 6-[3-tert-butyl-5-[[3-[(2,2-difluoro-2-sulfidooxyperoxyacetyl)oxymethyl]-1-adamantyl]sulfanylmethyl]-2-bicyclo[2.2.1]heptanyl]-5-[3-tert-butyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is SCEJRDSRTVZVKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C66H96F2O10S2/c1-59(2,3)54-41-19-47(49(20-41)56(69)74-61(7)43-11-33-8-34(13-43)14-44(61)12-33)53(54)50-40-17-46(48(18-40)57(70)75-64-25-37-10-38(26-64)24-63(72,23-37)31-64)52(50)51-39-15-42(45(16-39)55(51)60(4,5)6)29-80-65-27-35-9-36(28-65)22-62(21-35,30-65)32-73-58(71)66(67,68)76-77-78-79/h33-55,72,79H,8-32H2,1-7H3/p-1.
What are the key properties of (3-hydroxy-1-adamantyl) 6-[3-tert-butyl-5-[[3-[(2,2-difluoro-2-sulfidooxyperoxyacetyl)oxymethyl]-1-adamantyl]sulfanylmethyl]-2-bicyclo[2.2.1]heptanyl]-5-[3-tert-butyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?
(3-hydroxy-1-adamantyl) 6-[3-tert-butyl-5-[[3-[(2,2-difluoro-2-sulfidooxyperoxyacetyl)oxymethyl]-1-adamantyl]sulfanylmethyl]-2-bicyclo[2.2.1]heptanyl]-5-[3-tert-butyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 1150.61 g/mol, XLogP of 13.68, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl) 6-[3-tert-butyl-5-[[3-[(2,2-difluoro-2-sulfidooxyperoxyacetyl)oxymethyl]-1-adamantyl]sulfanylmethyl]-2-bicyclo[2.2.1]heptanyl]-5-[3-tert-butyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 156667029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).