tert-butyl 3-(3-hydroxy-2-bicyclo[2.2.1]heptanyl)-5-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate

C26H38O5 — CID 139934544

IUPACtert-butyl 3-(3-hydroxy-2-bicyclo[2.2.1]heptanyl)-5-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
SMILESC=C(C)C(=O)OC12CC3CC(C(=O)OC(C)(C)C)(C1)CC(C1C4CCC(C4)C1O)(C3)C2
InChIInChI=1S/C26H38O5/c1-15(2)21(28)30-26-11-16-9-24(13-26,19-17-6-7-18(8-17)20(19)27)12-25(10-16,14-26)22(29)31-23(3,4)5/h16-20,27H,1,6-14H2,2-5H3
InChIKeyZZKPRHMPPOYDAP-UHFFFAOYSA-N
MW430.59 g/mol
LogP4.56
Rot. Bonds4

About tert-butyl 3-(3-hydroxy-2-bicyclo[2.2.1]heptanyl)-5-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate

tert-butyl 3-(3-hydroxy-2-bicyclo[2.2.1]heptanyl)-5-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate (PubChem CID 139934544) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is tert-butyl 3-(3-hydroxy-2-bicyclo[2.2.1]heptanyl)-5-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-hydroxy-2-bicyclo[2.2.1]heptanyl)-5-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
PubChem CID139934544
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Nametert-butyl 3-(3-hydroxy-2-bicyclo[2.2.1]heptanyl)-5-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
SMILESC=C(C)C(=O)OC12CC3CC(C(=O)OC(C)(C)C)(C1)CC(C1C4CCC(C4)C1O)(C3)C2
InChIInChI=1S/C26H38O5/c1-15(2)21(28)30-26-11-16-9-24(13-26,19-17-6-7-18(8-17)20(19)27)12-25(10-16,14-26)22(29)31-23(3,4)5/h16-20,27H,1,6-14H2,2-5H3
InChIKeyZZKPRHMPPOYDAP-UHFFFAOYSA-N
XLogP4.56
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[3-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]adamantane-1-carboxylate
CID 139934554
1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 131721837
tert-butyl 3,4,5-trihydroxy-1-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
CID 90854868
[(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 23583089
oxolan-2-yl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 139888995
tert-butyl 3-(2-aminoacetyl)oxy-5-hydroxyadamantane-1-carboxylate
CID 118879369
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406
[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate
CID 59616251
[3-(2-hydroxypropan-2-yl)phenyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 176725515
3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid
CID 58493891
2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 137432134
3-[2-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]propan-2-yloxy]-3-oxopropanoic acid
CID 156682356

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-hydroxy-2-bicyclo[2.2.1]heptanyl)-5-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-hydroxy-2-bicyclo[2.2.1]heptanyl)-5-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate (CID 139934544) is tert-butyl 3-(3-hydroxy-2-bicyclo[2.2.1]heptanyl)-5-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-hydroxy-2-bicyclo[2.2.1]heptanyl)-5-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-hydroxy-2-bicyclo[2.2.1]heptanyl)-5-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate is C=C(C)C(=O)OC12CC3CC(C(=O)OC(C)(C)C)(C1)CC(C1C4CCC(C4)C1O)(C3)C2.
What is the InChIKey of tert-butyl 3-(3-hydroxy-2-bicyclo[2.2.1]heptanyl)-5-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The InChIKey is ZZKPRHMPPOYDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O5/c1-15(2)21(28)30-26-11-16-9-24(13-26,19-17-6-7-18(8-17)20(19)27)12-25(10-16,14-26)22(29)31-23(3,4)5/h16-20,27H,1,6-14H2,2-5H3.
What are the key properties of tert-butyl 3-(3-hydroxy-2-bicyclo[2.2.1]heptanyl)-5-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
tert-butyl 3-(3-hydroxy-2-bicyclo[2.2.1]heptanyl)-5-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate has a molecular weight of 430.59 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-hydroxy-2-bicyclo[2.2.1]heptanyl)-5-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 139934544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).