[(2R)-7-[1-(1-adamantyloxy)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

C24H36O4 — CID 163593020

IUPAC[(2R)-7-[1-(1-adamantyloxy)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H]1CC2CCC1C2COC(C)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H36O4/c1-14(2)23(25)27-22-9-19-4-5-20(22)21(19)13-26-15(3)28-24-10-16-6-17(11-24)8-18(7-16)12-24/h15-22H,1,4-13H2,2-3H3/t15?,16?,17?,18?,19?,20?,21?,22-,24?/m1/s1
InChIKeyGRCCGSPLKWMVOZ-OLUVBDJISA-N
MW388.55 g/mol
LogP4.87
Rot. Bonds7

About [(2R)-7-[1-(1-adamantyloxy)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

[(2R)-7-[1-(1-adamantyloxy)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (PubChem CID 163593020) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is [(2R)-7-[1-(1-adamantyloxy)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(2R)-7-[1-(1-adamantyloxy)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
PubChem CID163593020
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name[(2R)-7-[1-(1-adamantyloxy)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H]1CC2CCC1C2COC(C)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H36O4/c1-14(2)23(25)27-22-9-19-4-5-20(22)21(19)13-26-15(3)28-24-10-16-6-17(11-24)8-18(7-16)12-24/h15-22H,1,4-13H2,2-3H3/t15?,16?,17?,18?,19?,20?,21?,22-,24?/m1/s1
InChIKeyGRCCGSPLKWMVOZ-OLUVBDJISA-N
XLogP4.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(2R)-7-[1-(1-adamantyloxy)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

1-(1-adamantyloxy)ethyl 2-(acetyloxymethyl)prop-2-enoate
CID 58757973
[1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]oxy-3-tricyclo[5.3.1.04,9]undecanyl] 2-methylprop-2-enoate
CID 134171399
[(1S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate
CID 102408492
[5-(2,2-dimethylpropoxymethoxy)-2-adamantyl] 2-methylprop-2-enoate
CID 118920752
[(1R)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl] 2-methylprop-2-enoate
CID 18448252
[3-[3-(2-methylprop-2-enoyloxy)butanoyloxy]-1-adamantyl] 3-(2-methylprop-2-enoyloxy)butanoate
CID 18757378
1-(1-adamantylmethoxy)ethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 89211214
3-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxy]butylazanium
CID 140768698
1-butoxyethyl 8-(2-methylprop-2-enoyloxy)tricyclo[5.2.1.02,6]decane-4-carboxylate
CID 139888972
4-O-(1-adamantyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 90440465
1-[(2R)-3-methylbutan-2-yl]oxyadamantane
CID 71229319
[3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 126502506

Frequently Asked Questions

What is the IUPAC name of [(2R)-7-[1-(1-adamantyloxy)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The IUPAC name of [(2R)-7-[1-(1-adamantyloxy)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (CID 163593020) is [(2R)-7-[1-(1-adamantyloxy)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(2R)-7-[1-(1-adamantyloxy)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The canonical SMILES for [(2R)-7-[1-(1-adamantyloxy)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@@H]1CC2CCC1C2COC(C)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2R)-7-[1-(1-adamantyloxy)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The InChIKey is GRCCGSPLKWMVOZ-OLUVBDJISA-N. The full InChI is InChI=1S/C24H36O4/c1-14(2)23(25)27-22-9-19-4-5-20(22)21(19)13-26-15(3)28-24-10-16-6-17(11-24)8-18(7-16)12-24/h15-22H,1,4-13H2,2-3H3/t15?,16?,17?,18?,19?,20?,21?,22-,24?/m1/s1.
What are the key properties of [(2R)-7-[1-(1-adamantyloxy)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
[(2R)-7-[1-(1-adamantyloxy)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate has a molecular weight of 388.55 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-7-[1-(1-adamantyloxy)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is sourced from PubChem (CID 163593020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).