[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

C48H60O14 — CID 158920258

IUPAC[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
SMILESC=C(C)C(=O)OC12CC3CC(O)(CC(OCC(=O)c4ccc(O)cc4)(C3)C1)C2.C=C(C)C(=O)OC12CC3CC(OCOC)(CC(OCC(=O)c4ccc(OCOC)cc4)(C3)C1)C2
InChIInChI=1S/C26H34O8.C22H26O6/c1-18(2)23(28)34-26-11-19-9-24(14-26,13-25(10-19,15-26)33-17-30-4)32-12-22(27)20-5-7-21(8-6-20)31-16-29-3;1-14(2)19(25)28-22-9-15-7-20(26,12-22)11-21(8-15,13-22)27-10-18(24)16-3-5-17(23)6-4-16/h5-8,19H,1,9-17H2,2-4H3;3-6,15,23,26H,1,7-13H2,2H3
InChIKeyJHTBOSUTSCJDLR-UHFFFAOYSA-N
MW860.99 g/mol
LogP6.74
Rot. Bonds18

About [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

[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 (PubChem CID 158920258) has the molecular formula C48H60O14 and a molecular weight of 860.99 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID158920258
Molecular FormulaC48H60O14
Molecular Weight860.99 g/mol
Exact Mass860.40
IUPAC Name[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
SMILESC=C(C)C(=O)OC12CC3CC(O)(CC(OCC(=O)c4ccc(O)cc4)(C3)C1)C2.C=C(C)C(=O)OC12CC3CC(OCOC)(CC(OCC(=O)c4ccc(OCOC)cc4)(C3)C1)C2
InChIInChI=1S/C26H34O8.C22H26O6/c1-18(2)23(28)34-26-11-19-9-24(14-26,13-25(10-19,15-26)33-17-30-4)32-12-22(27)20-5-7-21(8-6-20)31-16-29-3;1-14(2)19(25)28-22-9-15-7-20(26,12-22)11-21(8-15,13-22)27-10-18(24)16-3-5-17(23)6-4-16/h5-8,19H,1,9-17H2,2-4H3;3-6,15,23,26H,1,7-13H2,2H3
InChIKeyJHTBOSUTSCJDLR-UHFFFAOYSA-N
XLogP6.74
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.99
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [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 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-[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
[(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 23583089
[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 58165641
(3-hydroxy-1-adamantyl) 2-(4-acetylphenoxy)acetate
CID 163756786
[4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602076
[4-[2-[[3,5-bis(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[[3-hydroxy-5-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 159381141
(1,7-dihydroxy-3-tricyclo[3.3.1.03,7]nonanyl) 2-methylprop-2-enoate
CID 154557450
[3,5-bis[4-(2-butyloxetan-2-yl)butoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68635845
[3-cyano-5-(methoxymethyl)-1-adamantyl] 2-methylprop-2-enoate
CID 66766692
[3-[2-(3-methyloxetan-3-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 25116032
(4-hydroxyphenyl)-[5-methoxy-2-(methoxymethoxy)phenyl]methanone
CID 68911946
4-[4,6-bis[4-(methoxymethoxy)phenyl]-1,3,5-triazin-2-yl]phenol
CID 137270193

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)C(=O)OC12CC3CC(O)(CC(OCC(=O)c4ccc(O)cc4)(C3)C1)C2.C=C(C)C(=O)OC12CC3CC(OCOC)(CC(OCC(=O)c4ccc(OCOC)cc4)(C3)C1)C2.
What is the InChIKey of [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?
The InChIKey is JHTBOSUTSCJDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O8.C22H26O6/c1-18(2)23(28)34-26-11-19-9-24(14-26,13-25(10-19,15-26)33-17-30-4)32-12-22(27)20-5-7-21(8-6-20)31-16-29-3;1-14(2)19(25)28-22-9-15-7-20(26,12-22)11-21(8-15,13-22)27-10-18(24)16-3-5-17(23)6-4-16/h5-8,19H,1,9-17H2,2-4H3;3-6,15,23,26H,1,7-13H2,2H3.
What are the key properties of [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?
[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 has a molecular weight of 860.99 g/mol, XLogP of 6.74, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 158920258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).