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

C155H190F8I4O25-4 — CID 157184563

IUPAC[3,5-dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene
SMILESCC(C)C1(OC(=O)COC23CC4CC(O)(C2)CC(OC(=O)C(C)(F)F)(C4)C3)C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OC12CC3(O)CC(O)(CC(OCC(=O)OC4(C)C5CC6CC(C5)CC4C6)(C3)C1)C2.CC(F)(F)C(=O)OC12CC3CC(O)(CC(OCC(=O)OC4(C)C5CC6CC(C5)CC4C6)(C3)C1)C2.CCC1(OC(=O)COC23CC4CC(O)(C2)CC(OC(=O)C(C)(F)F)(C4)C3)C2CC3CC(C2)CC1C3.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1
InChIInChI=1S/C28H40F2O6.C27H38F2O6.C26H36F2O7.C26H36F2O6.4C12H10I/c1-16(2)28(20-5-17-4-18(7-20)8-21(28)6-17)35-22(31)12-34-26-10-19-9-25(33,13-26)14-27(11-19,15-26)36-23(32)24(3,29)30;1-3-27(19-5-16-4-17(7-19)8-20(27)6-16)34-21(30)12-33-25-10-18-9-24(32,13-25)14-26(11-18,15-25)35-22(31)23(2,28)29;1-21(17-4-15-3-16(6-17)7-18(21)5-15)34-19(29)8-33-25-10-23(31)9-24(32,11-25)13-26(12-23,14-25)35-20(30)22(2,27)28;1-22(18-4-15-3-16(6-18)7-19(22)5-15)33-20(29)11-32-25-9-17-8-24(31,12-25)13-26(10-17,14-25)34-21(30)23(2,27)28;4*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h16-21,33H,4-15H2,1-3H3;16-20,32H,3-15H2,1-2H3;15-18,31-32H,3-14H2,1-2H3;15-19,31H,3-14H2,1-2H3;4*1-10H/q;;;;4*-1
InChIKeyJVNSZPIHFXEXEA-UHFFFAOYSA-N
MW3112.80 g/mol
LogP16.06
Rot. Bonds34

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

[3,5-dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene (PubChem CID 157184563) has the molecular formula C155H190F8I4O25-4 and a molecular weight of 3112.80 g/mol. Its IUPAC name is [3,5-dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene.

Molecular Properties

Compound Name[3,5-dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene
PubChem CID157184563
Molecular FormulaC155H190F8I4O25-4
Molecular Weight3112.80 g/mol
Exact Mass3110.97
IUPAC Name[3,5-dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene
SMILESCC(C)C1(OC(=O)COC23CC4CC(O)(C2)CC(OC(=O)C(C)(F)F)(C4)C3)C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OC12CC3(O)CC(O)(CC(OCC(=O)OC4(C)C5CC6CC(C5)CC4C6)(C3)C1)C2.CC(F)(F)C(=O)OC12CC3CC(O)(CC(OCC(=O)OC4(C)C5CC6CC(C5)CC4C6)(C3)C1)C2.CCC1(OC(=O)COC23CC4CC(O)(C2)CC(OC(=O)C(C)(F)F)(C4)C3)C2CC3CC(C2)CC1C3.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1
InChIInChI=1S/C28H40F2O6.C27H38F2O6.C26H36F2O7.C26H36F2O6.4C12H10I/c1-16(2)28(20-5-17-4-18(7-20)8-21(28)6-17)35-22(31)12-34-26-10-19-9-25(33,13-26)14-27(11-19,15-26)36-23(32)24(3,29)30;1-3-27(19-5-16-4-17(7-19)8-20(27)6-16)34-21(30)12-33-25-10-18-9-24(32,13-25)14-26(11-18,15-25)35-22(31)23(2,28)29;1-21(17-4-15-3-16(6-17)7-18(21)5-15)34-19(29)8-33-25-10-23(31)9-24(32,11-25)13-26(12-23,14-25)35-20(30)22(2,27)28;1-22(18-4-15-3-16(6-18)7-19(22)5-15)33-20(29)11-32-25-9-17-8-24(31,12-25)13-26(10-17,14-25)34-21(30)23(2,27)28;4*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h16-21,33H,4-15H2,1-3H3;16-20,32H,3-15H2,1-2H3;15-18,31-32H,3-14H2,1-2H3;15-19,31H,3-14H2,1-2H3;4*1-10H/q;;;;4*-1
InChIKeyJVNSZPIHFXEXEA-UHFFFAOYSA-N
XLogP16.06
TPSA348.47 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds34
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003112.80
LogP ≤ 516.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene?
The IUPAC name of [3,5-dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene (CID 157184563) is [3,5-dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene.
What is the SMILES notation for [3,5-dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene?
The canonical SMILES for [3,5-dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene is CC(C)C1(OC(=O)COC23CC4CC(O)(C2)CC(OC(=O)C(C)(F)F)(C4)C3)C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OC12CC3(O)CC(O)(CC(OCC(=O)OC4(C)C5CC6CC(C5)CC4C6)(C3)C1)C2.CC(F)(F)C(=O)OC12CC3CC(O)(CC(OCC(=O)OC4(C)C5CC6CC(C5)CC4C6)(C3)C1)C2.CCC1(OC(=O)COC23CC4CC(O)(C2)CC(OC(=O)C(C)(F)F)(C4)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 [3,5-dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene?
The InChIKey is JVNSZPIHFXEXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2O6.C27H38F2O6.C26H36F2O7.C26H36F2O6.4C12H10I/c1-16(2)28(20-5-17-4-18(7-20)8-21(28)6-17)35-22(31)12-34-26-10-19-9-25(33,13-26)14-27(11-19,15-26)36-23(32)24(3,29)30;1-3-27(19-5-16-4-17(7-19)8-20(27)6-16)34-21(30)12-33-25-10-18-9-24(32,13-25)14-26(11-18,15-25)35-22(31)23(2,28)29;1-21(17-4-15-3-16(6-17)7-18(21)5-15)34-19(29)8-33-25-10-23(31)9-24(32,11-25)13-26(12-23,14-25)35-20(30)22(2,27)28;1-22(18-4-15-3-16(6-18)7-19(22)5-15)33-20(29)11-32-25-9-17-8-24(31,12-25)13-26(10-17,14-25)34-21(30)23(2,27)28;4*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h16-21,33H,4-15H2,1-3H3;16-20,32H,3-15H2,1-2H3;15-18,31-32H,3-14H2,1-2H3;15-19,31H,3-14H2,1-2H3;4*1-10H/q;;;;4*-1.
What are the key properties of [3,5-dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene?
[3,5-dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene has a molecular weight of 3112.80 g/mol, XLogP of 16.06, 34 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene is sourced from PubChem (CID 157184563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).