palladium(2+);trans-dimethyl (1R,3S)-3-cyclohexyl-1-[(1R,2R)-2-cyclohexyl-1,3-bis(methoxycarbonyl)-2-methylcyclopropyl]-3-methylcyclopropane-1,2-dicarboxylate

C28H40O8Pd — CID 16692078

IUPACpalladium(2+);trans-dimethyl (1R,3S)-3-cyclohexyl-1-[(1R,2R)-2-cyclohexyl-1,3-bis(methoxycarbonyl)-2-methylcyclopropyl]-3-methylcyclopropane-1,2-dicarboxylate
SMILESCOC(=O)[C-]1[C@](C(=O)OC)([C@@]2(C(=O)OC)[C-](C(=O)OC)[C@]2(C)C2CCCCC2)[C@]1(C)C1CCCCC1.[Pd+2]
InChIInChI=1S/C28H40O8.Pd/c1-25(17-13-9-7-10-14-17)19(21(29)33-3)27(25,23(31)35-5)28(24(32)36-6)20(22(30)34-4)26(28,2)18-15-11-8-12-16-18;/h17-18H,7-16H2,1-6H3;/q-2;+2/t25-,26+,27-,28-;/m1./s1
InChIKeyJAJWPTOZCAAWPL-MZGWPBQCSA-N
MW611.04 g/mol
LogP4.00
Rot. Bonds7

About palladium(2+);trans-dimethyl (1R,3S)-3-cyclohexyl-1-[(1R,2R)-2-cyclohexyl-1,3-bis(methoxycarbonyl)-2-methylcyclopropyl]-3-methylcyclopropane-1,2-dicarboxylate

palladium(2+);trans-dimethyl (1R,3S)-3-cyclohexyl-1-[(1R,2R)-2-cyclohexyl-1,3-bis(methoxycarbonyl)-2-methylcyclopropyl]-3-methylcyclopropane-1,2-dicarboxylate (PubChem CID 16692078) has the molecular formula C28H40O8Pd and a molecular weight of 611.04 g/mol. Its IUPAC name is palladium(2+);trans-dimethyl (1R,3S)-3-cyclohexyl-1-[(1R,2R)-2-cyclohexyl-1,3-bis(methoxycarbonyl)-2-methylcyclopropyl]-3-methylcyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Namepalladium(2+);trans-dimethyl (1R,3S)-3-cyclohexyl-1-[(1R,2R)-2-cyclohexyl-1,3-bis(methoxycarbonyl)-2-methylcyclopropyl]-3-methylcyclopropane-1,2-dicarboxylate
PubChem CID16692078
Molecular FormulaC28H40O8Pd
Molecular Weight611.04 g/mol
Exact Mass610.18
IUPAC Namepalladium(2+);trans-dimethyl (1R,3S)-3-cyclohexyl-1-[(1R,2R)-2-cyclohexyl-1,3-bis(methoxycarbonyl)-2-methylcyclopropyl]-3-methylcyclopropane-1,2-dicarboxylate
SMILESCOC(=O)[C-]1[C@](C(=O)OC)([C@@]2(C(=O)OC)[C-](C(=O)OC)[C@]2(C)C2CCCCC2)[C@]1(C)C1CCCCC1.[Pd+2]
InChIInChI=1S/C28H40O8.Pd/c1-25(17-13-9-7-10-14-17)19(21(29)33-3)27(25,23(31)35-5)28(24(32)36-6)20(22(30)34-4)26(28,2)18-15-11-8-12-16-18;/h17-18H,7-16H2,1-6H3;/q-2;+2/t25-,26+,27-,28-;/m1./s1
InChIKeyJAJWPTOZCAAWPL-MZGWPBQCSA-N
XLogP4.00
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.04
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze palladium(2+);trans-dimethyl (1R,3S)-3-cyclohexyl-1-[(1R,2R)-2-cyclohexyl-1,3-bis(methoxycarbonyl)-2-methylcyclopropyl]-3-methylcyclopropane-1,2-dicarboxylate with MolForge

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Related Compounds

methyl 1-cyclopentyl-2,2-dimethylcyclopropane-1-carboxylate
CID 116842886
dimethyl bicyclo[5.1.0]octane-8,8-dicarboxylate
CID 14547848
methyl 2-cyclopentyloxirane-2-carboxylate
CID 91618657
trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 126686787
methyl 3-cyclohexyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
CID 87200807
methyl 1-cyclohexyl-2-ethoxycyclopentane-1-carboxylate
CID 141100977
dimethyl (1R,6R,9S)-tricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate
CID 135066984
methyl 1-(cyclohexylamino)-3,3,5,5-tetramethylcyclohexane-1-carboxylate
CID 115999242
methyl 1-(cyclohexanecarbonyl)cyclopentane-1-carboxylate
CID 86032641
methyl 3-cyclobutyloxetane-3-carboxylate
CID 116873575
methyl 2-chloro-3-(cyclohexylmethyl)-3-methyloxirane-2-carboxylate
CID 165447779
methyl (2S,3aS,7aR)-2-acetyl-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate
CID 11954660

Frequently Asked Questions

What is the IUPAC name of palladium(2+);trans-dimethyl (1R,3S)-3-cyclohexyl-1-[(1R,2R)-2-cyclohexyl-1,3-bis(methoxycarbonyl)-2-methylcyclopropyl]-3-methylcyclopropane-1,2-dicarboxylate?
The IUPAC name of palladium(2+);trans-dimethyl (1R,3S)-3-cyclohexyl-1-[(1R,2R)-2-cyclohexyl-1,3-bis(methoxycarbonyl)-2-methylcyclopropyl]-3-methylcyclopropane-1,2-dicarboxylate (CID 16692078) is palladium(2+);trans-dimethyl (1R,3S)-3-cyclohexyl-1-[(1R,2R)-2-cyclohexyl-1,3-bis(methoxycarbonyl)-2-methylcyclopropyl]-3-methylcyclopropane-1,2-dicarboxylate.
What is the SMILES notation for palladium(2+);trans-dimethyl (1R,3S)-3-cyclohexyl-1-[(1R,2R)-2-cyclohexyl-1,3-bis(methoxycarbonyl)-2-methylcyclopropyl]-3-methylcyclopropane-1,2-dicarboxylate?
The canonical SMILES for palladium(2+);trans-dimethyl (1R,3S)-3-cyclohexyl-1-[(1R,2R)-2-cyclohexyl-1,3-bis(methoxycarbonyl)-2-methylcyclopropyl]-3-methylcyclopropane-1,2-dicarboxylate is COC(=O)[C-]1[C@](C(=O)OC)([C@@]2(C(=O)OC)[C-](C(=O)OC)[C@]2(C)C2CCCCC2)[C@]1(C)C1CCCCC1.[Pd+2].
What is the InChIKey of palladium(2+);trans-dimethyl (1R,3S)-3-cyclohexyl-1-[(1R,2R)-2-cyclohexyl-1,3-bis(methoxycarbonyl)-2-methylcyclopropyl]-3-methylcyclopropane-1,2-dicarboxylate?
The InChIKey is JAJWPTOZCAAWPL-MZGWPBQCSA-N. The full InChI is InChI=1S/C28H40O8.Pd/c1-25(17-13-9-7-10-14-17)19(21(29)33-3)27(25,23(31)35-5)28(24(32)36-6)20(22(30)34-4)26(28,2)18-15-11-8-12-16-18;/h17-18H,7-16H2,1-6H3;/q-2;+2/t25-,26+,27-,28-;/m1./s1.
What are the key properties of palladium(2+);trans-dimethyl (1R,3S)-3-cyclohexyl-1-[(1R,2R)-2-cyclohexyl-1,3-bis(methoxycarbonyl)-2-methylcyclopropyl]-3-methylcyclopropane-1,2-dicarboxylate?
palladium(2+);trans-dimethyl (1R,3S)-3-cyclohexyl-1-[(1R,2R)-2-cyclohexyl-1,3-bis(methoxycarbonyl)-2-methylcyclopropyl]-3-methylcyclopropane-1,2-dicarboxylate has a molecular weight of 611.04 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for palladium(2+);trans-dimethyl (1R,3S)-3-cyclohexyl-1-[(1R,2R)-2-cyclohexyl-1,3-bis(methoxycarbonyl)-2-methylcyclopropyl]-3-methylcyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 16692078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).