bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate;(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate;(1-methylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one

C58H65F21O13 — CID 160882809

IUPACbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate;(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate;(1-methylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one
SMILESC=C(C(=O)OC1(C)CCCC1)C(F)(F)F.C=C(C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F.C=C(C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F.O=C(O)C1CC2C=CC1C2.O=C1CC2(CO1)CC1C=CC2C1
InChIInChI=1S/C16H13F15O4.C14H17F3O3.C10H13F3O2.C10H12O2.C8H10O2/c1-5(12(17,18)19)9(32)35-8-3-6(10(33,13(20,21)22)14(23,24)25)2-7(4-8)11(34,15(26,27)28)16(29,30)31;1-8(14(15,16)17)11(18)20-13-5-9-2-10(6-13)4-12(19,3-9)7-13;1-7(10(11,12)13)8(14)15-9(2)5-3-4-6-9;11-9-5-10(6-12-9)4-7-1-2-8(10)3-7;9-8(10)7-4-5-1-2-6(7)3-5/h6-8,33-34H,1-4H2;9-10,19H,1-7H2;1,3-6H2,2H3;1-2,7-8H,3-6H2;1-2,5-7H,3-4H2,(H,9,10)
InChIKeySNGFWRDRJCDUHZ-UHFFFAOYSA-N
MW1369.10 g/mol
LogP13.66
Rot. Bonds9

About bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate;(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate;(1-methylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one

bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate;(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate;(1-methylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one (PubChem CID 160882809) has the molecular formula C58H65F21O13 and a molecular weight of 1369.10 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate;(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate;(1-methylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate;(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate;(1-methylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one
PubChem CID160882809
Molecular FormulaC58H65F21O13
Molecular Weight1369.10 g/mol
Exact Mass1368.41
IUPAC Namebicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate;(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate;(1-methylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one
SMILESC=C(C(=O)OC1(C)CCCC1)C(F)(F)F.C=C(C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F.C=C(C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F.O=C(O)C1CC2C=CC1C2.O=C1CC2(CO1)CC1C=CC2C1
InChIInChI=1S/C16H13F15O4.C14H17F3O3.C10H13F3O2.C10H12O2.C8H10O2/c1-5(12(17,18)19)9(32)35-8-3-6(10(33,13(20,21)22)14(23,24)25)2-7(4-8)11(34,15(26,27)28)16(29,30)31;1-8(14(15,16)17)11(18)20-13-5-9-2-10(6-13)4-12(19,3-9)7-13;1-7(10(11,12)13)8(14)15-9(2)5-3-4-6-9;11-9-5-10(6-12-9)4-7-1-2-8(10)3-7;9-8(10)7-4-5-1-2-6(7)3-5/h6-8,33-34H,1-4H2;9-10,19H,1-7H2;1,3-6H2,2H3;1-2,7-8H,3-6H2;1-2,5-7H,3-4H2,(H,9,10)
InChIKeySNGFWRDRJCDUHZ-UHFFFAOYSA-N
XLogP13.66
TPSA203.19 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001369.10
LogP ≤ 513.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate;(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate;(1-methylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate;(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate;(1-methylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one?
The IUPAC name of bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate;(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate;(1-methylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one (CID 160882809) is bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate;(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate;(1-methylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one.
What is the SMILES notation for bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate;(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate;(1-methylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one?
The canonical SMILES for bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate;(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate;(1-methylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one is C=C(C(=O)OC1(C)CCCC1)C(F)(F)F.C=C(C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F.C=C(C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F.O=C(O)C1CC2C=CC1C2.O=C1CC2(CO1)CC1C=CC2C1.
What is the InChIKey of bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate;(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate;(1-methylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one?
The InChIKey is SNGFWRDRJCDUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F15O4.C14H17F3O3.C10H13F3O2.C10H12O2.C8H10O2/c1-5(12(17,18)19)9(32)35-8-3-6(10(33,13(20,21)22)14(23,24)25)2-7(4-8)11(34,15(26,27)28)16(29,30)31;1-8(14(15,16)17)11(18)20-13-5-9-2-10(6-13)4-12(19,3-9)7-13;1-7(10(11,12)13)8(14)15-9(2)5-3-4-6-9;11-9-5-10(6-12-9)4-7-1-2-8(10)3-7;9-8(10)7-4-5-1-2-6(7)3-5/h6-8,33-34H,1-4H2;9-10,19H,1-7H2;1,3-6H2,2H3;1-2,7-8H,3-6H2;1-2,5-7H,3-4H2,(H,9,10).
What are the key properties of bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate;(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate;(1-methylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one?
bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate;(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate;(1-methylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one has a molecular weight of 1369.10 g/mol, XLogP of 13.66, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate;(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate;(1-methylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one is sourced from PubChem (CID 160882809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).