[3-[2-(4-hydroxyphenyl)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate;[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate

C49H60O12 — CID 158198671

IUPAC[3-[2-(4-hydroxyphenyl)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate;[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(CC(OCC(=O)c4ccc(O)cc4)(C3)C1)C2.C=C(C)C(=O)OC12CC3CC(CC(OCC(=O)c4ccc(OC(=O)OC(C)(C)C)cc4)(C3)C1)C2
InChIInChI=1S/C27H34O7.C22H26O5/c1-17(2)23(29)33-27-13-18-10-19(14-27)12-26(11-18,16-27)31-15-22(28)20-6-8-21(9-7-20)32-24(30)34-25(3,4)5;1-14(2)20(25)27-22-10-15-7-16(11-22)9-21(8-15,13-22)26-12-19(24)17-3-5-18(23)6-4-17/h6-9,18-19H,1,10-16H2,2-5H3;3-6,15-16,23H,1,7-13H2,2H3
InChIKeyGAQSSKREINVSMJ-UHFFFAOYSA-N
MW841.01 g/mol
LogP9.21
Rot. Bonds13

About [3-[2-(4-hydroxyphenyl)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate;[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate

[3-[2-(4-hydroxyphenyl)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate;[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate (PubChem CID 158198671) has the molecular formula C49H60O12 and a molecular weight of 841.01 g/mol. Its IUPAC name is [3-[2-(4-hydroxyphenyl)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate;[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[2-(4-hydroxyphenyl)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate;[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate
PubChem CID158198671
Molecular FormulaC49H60O12
Molecular Weight841.01 g/mol
Exact Mass840.41
IUPAC Name[3-[2-(4-hydroxyphenyl)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate;[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(CC(OCC(=O)c4ccc(O)cc4)(C3)C1)C2.C=C(C)C(=O)OC12CC3CC(CC(OCC(=O)c4ccc(OC(=O)OC(C)(C)C)cc4)(C3)C1)C2
InChIInChI=1S/C27H34O7.C22H26O5/c1-17(2)23(29)33-27-13-18-10-19(14-27)12-26(11-18,16-27)31-15-22(28)20-6-8-21(9-7-20)32-24(30)34-25(3,4)5;1-14(2)20(25)27-22-10-15-7-16(11-22)9-21(8-15,13-22)26-12-19(24)17-3-5-18(23)6-4-17/h6-9,18-19H,1,10-16H2,2-5H3;3-6,15-16,23H,1,7-13H2,2H3
InChIKeyGAQSSKREINVSMJ-UHFFFAOYSA-N
XLogP9.21
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.01
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [3-[2-(4-hydroxyphenyl)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate;[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-hydroxy-5-[2-(4-hydroxyphenyl)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate;[3-(methoxymethoxy)-5-[2-[4-(methoxymethoxy)phenyl]-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 158920258
tert-butyl 4-ethenylbenzoate;tert-butyl (4-ethenylphenyl) carbonate;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylprop-2-enoate
CID 158984198
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
tert-butyl [4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenyl] carbonate;tert-butyl 2-methylprop-2-enoate
CID 87583303
(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethyl] 2,2-dimethylbutanoate
CID 159166772
tert-butyl (4-ethenylphenyl) carbonate;4-ethenylphenol;methyl 2-methylprop-2-enoate
CID 67421785
[4-[2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 58491431
1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 131721837
[3-[2-(3-methyloxetan-3-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 25116032
[3-(2-hydroxypropan-2-yl)phenyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 176725515

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-hydroxyphenyl)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate;[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[2-(4-hydroxyphenyl)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate;[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate (CID 158198671) is [3-[2-(4-hydroxyphenyl)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate;[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[2-(4-hydroxyphenyl)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate;[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[2-(4-hydroxyphenyl)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate;[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(CC(OCC(=O)c4ccc(O)cc4)(C3)C1)C2.C=C(C)C(=O)OC12CC3CC(CC(OCC(=O)c4ccc(OC(=O)OC(C)(C)C)cc4)(C3)C1)C2.
What is the InChIKey of [3-[2-(4-hydroxyphenyl)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate;[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate?
The InChIKey is GAQSSKREINVSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O7.C22H26O5/c1-17(2)23(29)33-27-13-18-10-19(14-27)12-26(11-18,16-27)31-15-22(28)20-6-8-21(9-7-20)32-24(30)34-25(3,4)5;1-14(2)20(25)27-22-10-15-7-16(11-22)9-21(8-15,13-22)26-12-19(24)17-3-5-18(23)6-4-17/h6-9,18-19H,1,10-16H2,2-5H3;3-6,15-16,23H,1,7-13H2,2H3.
What are the key properties of [3-[2-(4-hydroxyphenyl)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate;[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate?
[3-[2-(4-hydroxyphenyl)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate;[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate has a molecular weight of 841.01 g/mol, XLogP of 9.21, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-hydroxyphenyl)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate;[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate is sourced from PubChem (CID 158198671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).