[3-[4-[3-[2,4-bis(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-1-adamantyl]-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenoxy]-2-hydroxypropyl] prop-2-enoate;[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate;[2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate

C114H136O32 — CID 157065362

IUPAC[3-[4-[3-[2,4-bis(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-1-adamantyl]-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenoxy]-2-hydroxypropyl] prop-2-enoate;[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate;[2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COc1ccc(C2(c3ccc(OCC(O)COC(=O)C=C)cc3)C3CC4CC(C3)CC2C4)cc1.C=CC(=O)OCC(O)COc1ccc(C23CC4CC(C2)CC(c2ccc(OCC(O)COC(=O)C=C)cc2OCC(O)COC(=O)C=C)(C4)C3)c(OCC(O)COC(=O)C=C)c1.C=CC(=O)OCC(O)COc1ccc(C2C3CC4CC(C3)C(c3ccc(OCC(O)COC(=O)C=C)cc3)C2C4)cc1
InChIInChI=1S/C46H56O16.2C34H40O8/c1-5-41(51)59-24-31(47)20-55-35-9-11-37(39(14-35)57-22-33(49)26-61-43(53)7-3)45-16-29-13-30(17-45)19-46(18-29,28-45)38-12-10-36(56-21-32(48)25-60-42(52)6-2)15-40(38)58-23-34(50)27-62-44(54)8-4;1-3-32(37)41-20-28(35)18-39-30-9-5-24(6-10-30)34(26-14-22-13-23(16-26)17-27(34)15-22)25-7-11-31(12-8-25)40-19-29(36)21-42-33(38)4-2;1-3-31(37)41-19-26(35)17-39-28-9-5-22(6-10-28)33-24-13-21-14-25(16-24)34(30(33)15-21)23-7-11-29(12-8-23)40-18-27(36)20-42-32(38)4-2/h5-12,14-15,29-34,47-50H,1-4,13,16-28H2;3-12,22-23,26-29,35-36H,1-2,13-21H2;3-12,21,24-27,30,33-36H,1-2,13-20H2
InChIKeyABUVKWGKVAURHS-UHFFFAOYSA-N
MW2018.31 g/mol
LogP12.28
Rot. Bonds54

About [3-[4-[3-[2,4-bis(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-1-adamantyl]-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenoxy]-2-hydroxypropyl] prop-2-enoate;[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate;[2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate

[3-[4-[3-[2,4-bis(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-1-adamantyl]-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenoxy]-2-hydroxypropyl] prop-2-enoate;[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate;[2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate (PubChem CID 157065362) has the molecular formula C114H136O32 and a molecular weight of 2018.31 g/mol. Its IUPAC name is [3-[4-[3-[2,4-bis(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-1-adamantyl]-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenoxy]-2-hydroxypropyl] prop-2-enoate;[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate;[2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate.

Molecular Properties

Compound Name[3-[4-[3-[2,4-bis(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-1-adamantyl]-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenoxy]-2-hydroxypropyl] prop-2-enoate;[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate;[2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate
PubChem CID157065362
Molecular FormulaC114H136O32
Molecular Weight2018.31 g/mol
Exact Mass2016.90
IUPAC Name[3-[4-[3-[2,4-bis(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-1-adamantyl]-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenoxy]-2-hydroxypropyl] prop-2-enoate;[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate;[2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COc1ccc(C2(c3ccc(OCC(O)COC(=O)C=C)cc3)C3CC4CC(C3)CC2C4)cc1.C=CC(=O)OCC(O)COc1ccc(C23CC4CC(C2)CC(c2ccc(OCC(O)COC(=O)C=C)cc2OCC(O)COC(=O)C=C)(C4)C3)c(OCC(O)COC(=O)C=C)c1.C=CC(=O)OCC(O)COc1ccc(C2C3CC4CC(C3)C(c3ccc(OCC(O)COC(=O)C=C)cc3)C2C4)cc1
InChIInChI=1S/C46H56O16.2C34H40O8/c1-5-41(51)59-24-31(47)20-55-35-9-11-37(39(14-35)57-22-33(49)26-61-43(53)7-3)45-16-29-13-30(17-45)19-46(18-29,28-45)38-12-10-36(56-21-32(48)25-60-42(52)6-2)15-40(38)58-23-34(50)27-62-44(54)8-4;1-3-32(37)41-20-28(35)18-39-30-9-5-24(6-10-30)34(26-14-22-13-23(16-26)17-27(34)15-22)25-7-11-31(12-8-25)40-19-29(36)21-42-33(38)4-2;1-3-31(37)41-19-26(35)17-39-28-9-5-22(6-10-28)33-24-13-21-14-25(16-24)34(30(33)15-21)23-7-11-29(12-8-23)40-18-27(36)20-42-32(38)4-2/h5-12,14-15,29-34,47-50H,1-4,13,16-28H2;3-12,22-23,26-29,35-36H,1-2,13-21H2;3-12,21,24-27,30,33-36H,1-2,13-20H2
InChIKeyABUVKWGKVAURHS-UHFFFAOYSA-N
XLogP12.28
TPSA446.08 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds54
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002018.31
LogP ≤ 512.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-[4-[3-[2,4-bis(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-1-adamantyl]-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenoxy]-2-hydroxypropyl] prop-2-enoate;[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate;[2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[3-[2,4-bis(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-1-adamantyl]-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenoxy]-2-hydroxypropyl] prop-2-enoate;[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate;[2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate?
The IUPAC name of [3-[4-[3-[2,4-bis(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-1-adamantyl]-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenoxy]-2-hydroxypropyl] prop-2-enoate;[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate;[2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate (CID 157065362) is [3-[4-[3-[2,4-bis(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-1-adamantyl]-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenoxy]-2-hydroxypropyl] prop-2-enoate;[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate;[2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate.
What is the SMILES notation for [3-[4-[3-[2,4-bis(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-1-adamantyl]-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenoxy]-2-hydroxypropyl] prop-2-enoate;[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate;[2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate?
The canonical SMILES for [3-[4-[3-[2,4-bis(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-1-adamantyl]-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenoxy]-2-hydroxypropyl] prop-2-enoate;[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate;[2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate is C=CC(=O)OCC(O)COc1ccc(C2(c3ccc(OCC(O)COC(=O)C=C)cc3)C3CC4CC(C3)CC2C4)cc1.C=CC(=O)OCC(O)COc1ccc(C23CC4CC(C2)CC(c2ccc(OCC(O)COC(=O)C=C)cc2OCC(O)COC(=O)C=C)(C4)C3)c(OCC(O)COC(=O)C=C)c1.C=CC(=O)OCC(O)COc1ccc(C2C3CC4CC(C3)C(c3ccc(OCC(O)COC(=O)C=C)cc3)C2C4)cc1.
What is the InChIKey of [3-[4-[3-[2,4-bis(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-1-adamantyl]-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenoxy]-2-hydroxypropyl] prop-2-enoate;[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate;[2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate?
The InChIKey is ABUVKWGKVAURHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56O16.2C34H40O8/c1-5-41(51)59-24-31(47)20-55-35-9-11-37(39(14-35)57-22-33(49)26-61-43(53)7-3)45-16-29-13-30(17-45)19-46(18-29,28-45)38-12-10-36(56-21-32(48)25-60-42(52)6-2)15-40(38)58-23-34(50)27-62-44(54)8-4;1-3-32(37)41-20-28(35)18-39-30-9-5-24(6-10-30)34(26-14-22-13-23(16-26)17-27(34)15-22)25-7-11-31(12-8-25)40-19-29(36)21-42-33(38)4-2;1-3-31(37)41-19-26(35)17-39-28-9-5-22(6-10-28)33-24-13-21-14-25(16-24)34(30(33)15-21)23-7-11-29(12-8-23)40-18-27(36)20-42-32(38)4-2/h5-12,14-15,29-34,47-50H,1-4,13,16-28H2;3-12,22-23,26-29,35-36H,1-2,13-21H2;3-12,21,24-27,30,33-36H,1-2,13-20H2.
What are the key properties of [3-[4-[3-[2,4-bis(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-1-adamantyl]-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenoxy]-2-hydroxypropyl] prop-2-enoate;[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate;[2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate?
[3-[4-[3-[2,4-bis(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-1-adamantyl]-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenoxy]-2-hydroxypropyl] prop-2-enoate;[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate;[2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate has a molecular weight of 2018.31 g/mol, XLogP of 12.28, 54 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[3-[2,4-bis(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-1-adamantyl]-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenoxy]-2-hydroxypropyl] prop-2-enoate;[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate;[2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate is sourced from PubChem (CID 157065362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).