dilithium;propanoate;2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethanol;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)oxolan-2-one;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol

C51H72Li2O8 — CID 157105451

IUPACdilithium;propanoate;2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethanol;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)oxolan-2-one;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol
SMILESO=C1CCC(CC2CC3CC2C2C4C=CC(C4)C32)O1.OC(O)CCC(O)CC1CC2CC1C1C3C=CC(C3)C21.OCCC1CC2CC1C1C3C=CC(C3)C21.[CH2-]CC(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C17H26O3.C17H22O2.C14H20O.C3H5O2.2Li/c18-13(3-4-15(19)20)7-11-6-12-8-14(11)17-10-2-1-9(5-10)16(12)17;18-15-4-3-13(19-15)7-11-6-12-8-14(11)17-10-2-1-9(5-10)16(12)17;15-4-3-8-5-11-7-12(8)14-10-2-1-9(6-10)13(11)14;1-2-3(4)5;;/h1-2,9-20H,3-8H2;1-2,9-14,16-17H,3-8H2;1-2,8-15H,3-7H2;1-2H2,(H,4,5);;/q;;;-1;2*+1/p-1
InChIKeyQGXIERLKQACPDX-UHFFFAOYSA-M
MW827.01 g/mol
LogP0.53
Rot. Bonds10

About dilithium;propanoate;2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethanol;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)oxolan-2-one;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol

dilithium;propanoate;2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethanol;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)oxolan-2-one;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol (PubChem CID 157105451) has the molecular formula C51H72Li2O8 and a molecular weight of 827.01 g/mol. Its IUPAC name is dilithium;propanoate;2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethanol;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)oxolan-2-one;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol.

Molecular Properties

Compound Namedilithium;propanoate;2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethanol;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)oxolan-2-one;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol
PubChem CID157105451
Molecular FormulaC51H72Li2O8
Molecular Weight827.01 g/mol
Exact Mass826.55
IUPAC Namedilithium;propanoate;2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethanol;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)oxolan-2-one;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol
SMILESO=C1CCC(CC2CC3CC2C2C4C=CC(C4)C32)O1.OC(O)CCC(O)CC1CC2CC1C1C3C=CC(C3)C21.OCCC1CC2CC1C1C3C=CC(C3)C21.[CH2-]CC(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C17H26O3.C17H22O2.C14H20O.C3H5O2.2Li/c18-13(3-4-15(19)20)7-11-6-12-8-14(11)17-10-2-1-9(5-10)16(12)17;18-15-4-3-13(19-15)7-11-6-12-8-14(11)17-10-2-1-9(5-10)16(12)17;15-4-3-8-5-11-7-12(8)14-10-2-1-9(6-10)13(11)14;1-2-3(4)5;;/h1-2,9-20H,3-8H2;1-2,9-14,16-17H,3-8H2;1-2,8-15H,3-7H2;1-2H2,(H,4,5);;/q;;;-1;2*+1/p-1
InChIKeyQGXIERLKQACPDX-UHFFFAOYSA-M
XLogP0.53
TPSA147.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500827.01
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dilithium;propanoate;2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethanol;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)oxolan-2-one;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol with MolForge

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Related Compounds

5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol
CID 22892156
[2-hydroxy-3-(6-oxooxan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20736092
actinium;3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one
CID 18345699
2-(5-oxooxolan-2-yl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20736117
methyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
CID 86585297
1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-one
CID 12061826
9-(2-cyclohexylethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-(cyclohexylmethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene;4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl acetate
CID 158001966
9-(2-cyclohexylethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-(cyclohexylmethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl acetate
CID 160579123
methyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate
CID 139891347
1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfonic acid
CID 58445662
2-(7-oxooxepan-2-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-(7-oxooxepan-2-yl)ethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(7-oxooxepan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 161090012
(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 59711456

Frequently Asked Questions

What is the IUPAC name of dilithium;propanoate;2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethanol;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)oxolan-2-one;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol?
The IUPAC name of dilithium;propanoate;2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethanol;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)oxolan-2-one;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol (CID 157105451) is dilithium;propanoate;2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethanol;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)oxolan-2-one;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol.
What is the SMILES notation for dilithium;propanoate;2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethanol;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)oxolan-2-one;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol?
The canonical SMILES for dilithium;propanoate;2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethanol;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)oxolan-2-one;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol is O=C1CCC(CC2CC3CC2C2C4C=CC(C4)C32)O1.OC(O)CCC(O)CC1CC2CC1C1C3C=CC(C3)C21.OCCC1CC2CC1C1C3C=CC(C3)C21.[CH2-]CC(=O)[O-].[Li+].[Li+].
What is the InChIKey of dilithium;propanoate;2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethanol;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)oxolan-2-one;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol?
The InChIKey is QGXIERLKQACPDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H26O3.C17H22O2.C14H20O.C3H5O2.2Li/c18-13(3-4-15(19)20)7-11-6-12-8-14(11)17-10-2-1-9(5-10)16(12)17;18-15-4-3-13(19-15)7-11-6-12-8-14(11)17-10-2-1-9(5-10)16(12)17;15-4-3-8-5-11-7-12(8)14-10-2-1-9(6-10)13(11)14;1-2-3(4)5;;/h1-2,9-20H,3-8H2;1-2,9-14,16-17H,3-8H2;1-2,8-15H,3-7H2;1-2H2,(H,4,5);;/q;;;-1;2*+1/p-1.
What are the key properties of dilithium;propanoate;2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethanol;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)oxolan-2-one;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol?
dilithium;propanoate;2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethanol;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)oxolan-2-one;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol has a molecular weight of 827.01 g/mol, XLogP of 0.53, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;propanoate;2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethanol;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)oxolan-2-one;5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentane-1,1,4-triol is sourced from PubChem (CID 157105451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).