2-[[3,5-dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;phenyliodanuidylbenzene

C163H206F8I4O29-4 — CID 158317829

IUPAC2-[[3,5-dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;phenyliodanuidylbenzene
SMILESCC(C)C1(OC(=O)COC23CC4CC(O)(CC(OCCOC(=O)C(C)(F)F)(C4)C2)C3)C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OCCOC12CC3(O)CC(O)(C1)CC(OCC(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2.CC(F)(F)C(=O)OCCOC12CC3CC(O)(C1)CC(OCC(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2.CCC1(OC(=O)COC23CC4CC(O)(CC(OCCOC(=O)C(C)(F)F)(C4)C2)C3)C2CC3CC(C2)CC1C3.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1
InChIInChI=1S/C30H44F2O7.C29H42F2O7.C28H40F2O8.C28H40F2O7.4C12H10I/c1-18(2)30(22-7-19-6-20(9-22)10-23(30)8-19)39-24(33)14-38-29-13-21-11-27(35,16-29)15-28(12-21,17-29)37-5-4-36-25(34)26(3,31)32;1-3-29(21-7-18-6-19(9-21)10-22(29)8-18)38-23(32)14-37-28-13-20-11-26(34,16-28)15-27(12-20,17-28)36-5-4-35-24(33)25(2,30)31;1-23(19-6-17-5-18(8-19)9-20(23)7-17)38-21(31)10-37-28-14-25(33)11-26(34,15-28)13-27(12-25,16-28)36-4-3-35-22(32)24(2,29)30;1-24(20-6-17-5-18(8-20)9-21(24)7-17)37-22(31)13-36-28-12-19-10-26(33,15-28)14-27(11-19,16-28)35-4-3-34-23(32)25(2,29)30;4*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h18-23,35H,4-17H2,1-3H3;18-22,34H,3-17H2,1-2H3;17-20,33-34H,3-16H2,1-2H3;17-21,33H,3-16H2,1-2H3;4*1-10H/q;;;;4*-1
InChIKeyHSKHZDBQQOKISX-UHFFFAOYSA-N
MW3289.01 g/mol
LogP16.13
Rot. Bonds46

About 2-[[3,5-dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;phenyliodanuidylbenzene

2-[[3,5-dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;phenyliodanuidylbenzene (PubChem CID 158317829) has the molecular formula C163H206F8I4O29-4 and a molecular weight of 3289.01 g/mol. Its IUPAC name is 2-[[3,5-dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;phenyliodanuidylbenzene.

Molecular Properties

Compound Name2-[[3,5-dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;phenyliodanuidylbenzene
PubChem CID158317829
Molecular FormulaC163H206F8I4O29-4
Molecular Weight3289.01 g/mol
Exact Mass3287.07
IUPAC Name2-[[3,5-dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;phenyliodanuidylbenzene
SMILESCC(C)C1(OC(=O)COC23CC4CC(O)(CC(OCCOC(=O)C(C)(F)F)(C4)C2)C3)C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OCCOC12CC3(O)CC(O)(C1)CC(OCC(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2.CC(F)(F)C(=O)OCCOC12CC3CC(O)(C1)CC(OCC(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2.CCC1(OC(=O)COC23CC4CC(O)(CC(OCCOC(=O)C(C)(F)F)(C4)C2)C3)C2CC3CC(C2)CC1C3.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1
InChIInChI=1S/C30H44F2O7.C29H42F2O7.C28H40F2O8.C28H40F2O7.4C12H10I/c1-18(2)30(22-7-19-6-20(9-22)10-23(30)8-19)39-24(33)14-38-29-13-21-11-27(35,16-29)15-28(12-21,17-29)37-5-4-36-25(34)26(3,31)32;1-3-29(21-7-18-6-19(9-21)10-22(29)8-18)38-23(32)14-37-28-13-20-11-26(34,16-28)15-27(12-20,17-28)36-5-4-35-24(33)25(2,30)31;1-23(19-6-17-5-18(8-19)9-20(23)7-17)38-21(31)10-37-28-14-25(33)11-26(34,15-28)13-27(12-25,16-28)36-4-3-35-22(32)24(2,29)30;1-24(20-6-17-5-18(8-20)9-21(24)7-17)37-22(31)13-36-28-12-19-10-26(33,15-28)14-27(11-19,16-28)35-4-3-34-23(32)25(2,29)30;4*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h18-23,35H,4-17H2,1-3H3;18-22,34H,3-17H2,1-2H3;17-20,33-34H,3-16H2,1-2H3;17-21,33H,3-16H2,1-2H3;4*1-10H/q;;;;4*-1
InChIKeyHSKHZDBQQOKISX-UHFFFAOYSA-N
XLogP16.13
TPSA385.39 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds46
Heavy Atoms204
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003289.01
LogP ≤ 516.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 2-[[3,5-dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;phenyliodanuidylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;phenyliodanuidylbenzene?
The IUPAC name of 2-[[3,5-dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;phenyliodanuidylbenzene (CID 158317829) is 2-[[3,5-dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;phenyliodanuidylbenzene.
What is the SMILES notation for 2-[[3,5-dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;phenyliodanuidylbenzene?
The canonical SMILES for 2-[[3,5-dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;phenyliodanuidylbenzene is CC(C)C1(OC(=O)COC23CC4CC(O)(CC(OCCOC(=O)C(C)(F)F)(C4)C2)C3)C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OCCOC12CC3(O)CC(O)(C1)CC(OCC(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2.CC(F)(F)C(=O)OCCOC12CC3CC(O)(C1)CC(OCC(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2.CCC1(OC(=O)COC23CC4CC(O)(CC(OCCOC(=O)C(C)(F)F)(C4)C2)C3)C2CC3CC(C2)CC1C3.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.
What is the InChIKey of 2-[[3,5-dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;phenyliodanuidylbenzene?
The InChIKey is HSKHZDBQQOKISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44F2O7.C29H42F2O7.C28H40F2O8.C28H40F2O7.4C12H10I/c1-18(2)30(22-7-19-6-20(9-22)10-23(30)8-19)39-24(33)14-38-29-13-21-11-27(35,16-29)15-28(12-21,17-29)37-5-4-36-25(34)26(3,31)32;1-3-29(21-7-18-6-19(9-21)10-22(29)8-18)38-23(32)14-37-28-13-20-11-26(34,16-28)15-27(12-20,17-28)36-5-4-35-24(33)25(2,30)31;1-23(19-6-17-5-18(8-19)9-20(23)7-17)38-21(31)10-37-28-14-25(33)11-26(34,15-28)13-27(12-25,16-28)36-4-3-35-22(32)24(2,29)30;1-24(20-6-17-5-18(8-20)9-21(24)7-17)37-22(31)13-36-28-12-19-10-26(33,15-28)14-27(11-19,16-28)35-4-3-34-23(32)25(2,29)30;4*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h18-23,35H,4-17H2,1-3H3;18-22,34H,3-17H2,1-2H3;17-20,33-34H,3-16H2,1-2H3;17-21,33H,3-16H2,1-2H3;4*1-10H/q;;;;4*-1.
What are the key properties of 2-[[3,5-dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;phenyliodanuidylbenzene?
2-[[3,5-dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;phenyliodanuidylbenzene has a molecular weight of 3289.01 g/mol, XLogP of 16.13, 46 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;2-[[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate;phenyliodanuidylbenzene is sourced from PubChem (CID 158317829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).